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4-methyl-N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}pyridin-2-amine

ChemBase ID: 322964
Molecular Formular: C12H18F3N3
Molecular Mass: 261.2866296
Monoisotopic Mass: 261.14528225
SMILES and InChIs

SMILES:
C(CC(NCCNc1nccc(c1)C)C)(F)(F)F
Canonical SMILES:
CC(CC(F)(F)F)NCCNc1nccc(c1)C
InChI:
InChI=1S/C12H18F3N3/c1-9-3-4-17-11(7-9)18-6-5-16-10(2)8-12(13,14)15/h3-4,7,10,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKey:
DIOVNJRYRXBEMM-UHFFFAOYSA-N

Cite this record

CBID:322964 http://www.chembase.cn/molecule-322964.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}pyridin-2-amine
IUPAC Traditional name
4-methyl-N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}pyridin-2-amine
Synonyms
N-(4-methylpyridin-2-yl)-N'-(3,3,3-trifluoro-1-methylpropyl)ethane-1,2-diamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11365932 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.9330928  LogD (pH = 7.4) 1.1165391 
Log P 2.4331458  Molar Refractivity 66.4947 cm3
Polarizability 24.145672 Å3 Polar Surface Area 36.95 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.01  LOG S -1.81 
Polar Surface Area 36.95 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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