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6-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine
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ChemBase ID:
100772
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Molecular Formular:
C9H7F2N5
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Molecular Mass:
223.1821864
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Monoisotopic Mass:
223.06695169
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SMILES and InChIs
SMILES:
n1c(nc(nc1N)N)c1cc(cc(c1)F)F
Canonical SMILES:
Fc1cc(F)cc(c1)c1nc(N)nc(n1)N
InChI:
InChI=1S/C9H7F2N5/c10-5-1-4(2-6(11)3-5)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)
InChIKey:
KZOOJXHXDYIPOL-UHFFFAOYSA-N
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Cite this record
CBID:100772 http://www.chembase.cn/molecule-100772.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine
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IUPAC Traditional name
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6-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine
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Synonyms
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2,4-Diamino-6-(3,5-difluorophenyl)-1,3,5-triazine
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2,4-Diamino-6-(3,5-difluorophenyl)-1,3,5-triazine
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2,4-二氨基-6-(3,5-二氟苯基)-1,3,5-三嗪
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.603628
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.6776854
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LogD (pH = 7.4)
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2.1284065
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Log P
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2.1387417
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Molar Refractivity
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67.6583 cm3
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Polarizability
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19.674097 Å3
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Polar Surface Area
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90.71 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent