chempirical

3-Cyano-4-fluorobenzotrifluoride

C8H3F4NCAS 4088-84-0189.11 g/mol

Open in Covalent MOL file
FFFNF
Alkyl halideAryl halideNitrile

Properties

Molecular formula
C8H3F4N
Molar mass
189.11 g/mol
Exact mass
189.0202 Da
logP
2.72Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
4088-84-0
SMILES
C1=CC(=C(C=C1C(F)(F)F)C#N)F
InChIKey
LCLVMSCLLULGRY-UHFFFAOYSA-N
InChI
InChI=1S/C8H3F4N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H

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Names and synonyms

1 names
  • 2-Fluoro-5-(trifluoromethyl)benzonitrile

Work with 3-Cyano-4-fluorobenzotrifluoride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,5-Bis(trifluoromethyl)benzonitrile51012-27-266 % similar 2-Bromo-5-(trifluoromethyl)benzonitrile1483-55-262 % similar 2-Chloro-5-(trifluoromethyl)benzonitrile328-87-062 % similar 2,4-Bis(trifluoromethyl)benzonitrile177952-38-461 % similar 2-Amino-4-(trifluoromethyl)benzonitrile1483-54-157 % similar 2-Chloro-4-(trifluoromethyl)benzonitrile1813-33-857 % similar 2-Bromo-4-(trifluoromethyl)benzonitrile35764-15-957 % similar 2-Methoxy-5-(trifluoromethyl)benzonitrile34636-92-557 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Fluoro-6-(trifluoromethyl)benzonitrile133116-83-3 2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-0 2-Fluoro-3-(trifluoromethyl)benzonitrile146070-35-1 3-Fluoro-5-(trifluoromethyl)benzonitrile149793-69-1 4,5,6,7-Tetrafluoroindole16264-67-8 4-Fluoro-2-trifluoromethylbenzonitrile194853-86-6 3-Fluoro-4-(trifluoromethyl)benzonitrile231953-38-1 5-Fluoro-2-(trifluoromethyl)benzonitrile240800-45-7

Elsewhere

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