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882978-62-3 molecular structure
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4,5-diamino-2-(trifluoromethyl)benzonitrile

ChemBase ID: 98179
Molecular Formular: C8H6F3N3
Molecular Mass: 201.1485496
Monoisotopic Mass: 201.05138187
SMILES and InChIs

SMILES:
N#Cc1cc(c(cc1C(F)(F)F)N)N
Canonical SMILES:
N#Cc1cc(N)c(cc1C(F)(F)F)N
InChI:
InChI=1S/C8H6F3N3/c9-8(10,11)5-2-7(14)6(13)1-4(5)3-12/h1-2H,13-14H2
InChIKey:
QOLBUVFKKIJTSI-UHFFFAOYSA-N

Cite this record

CBID:98179 http://www.chembase.cn/molecule-98179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-diamino-2-(trifluoromethyl)benzonitrile
IUPAC Traditional name
4,5-diamino-2-(trifluoromethyl)benzonitrile
Synonyms
2-Cyano-4,5-diaminobenzotrifluoride
4-Cyano-5-(trifluoromethyl)benzene-1,2-diamine
4,5-Diamino-2-(trifluoromethyl)benzonitrile
CAS Number
882978-62-3
PubChem SID
162084636
PubChem CID
52991926

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC51113 external link Add to cart Please log in.
Data Source Data ID
PubChem 52991926 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.049229  LogD (pH = 7.4) 1.0493371 
Log P 1.0493386  Molar Refractivity 47.1541 cm3
Polarizability 15.713077 Å3 Polar Surface Area 75.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
162-163°C expand Show data source
Flash Point
>110°C expand Show data source
Storage Warning
Toxic/Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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