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873055-90-4 molecular structure
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4-(trifluoromethoxy)benzene-1,3-diamine

ChemBase ID: 99248
Molecular Formular: C7H7F3N2O
Molecular Mass: 192.1384896
Monoisotopic Mass: 192.05104751
SMILES and InChIs

SMILES:
O(c1ccc(cc1N)N)C(F)(F)F
Canonical SMILES:
Nc1ccc(c(c1)N)OC(F)(F)F
InChI:
InChI=1S/C7H7F3N2O/c8-7(9,10)13-6-2-1-4(11)3-5(6)12/h1-3H,11-12H2
InChIKey:
BAFWFBOAYMQWHR-UHFFFAOYSA-N

Cite this record

CBID:99248 http://www.chembase.cn/molecule-99248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethoxy)benzene-1,3-diamine
IUPAC Traditional name
4-(trifluoromethoxy)benzene-1,3-diamine
Synonyms
1,3-Diamino-4-(trifluoromethoxy)benzene
4-(Trifluoromethoxy)benzene-1,3-diamine
CAS Number
873055-90-4
PubChem SID
162085534
PubChem CID
24902286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24902286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6758666  LogD (pH = 7.4) 1.7455403 
Log P 1.7465055  Molar Refractivity 38.5291 cm3
Polarizability 14.639476 Å3 Polar Surface Area 61.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic/Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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