5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile

C9H5F4N — CID 91883243

IUPAC5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile
SMILESN#Cc1cc(F)ccc1CC(F)(F)F
InChIInChI=1S/C9H5F4N/c10-8-2-1-6(4-9(11,12)13)7(3-8)5-14/h1-3H,4H2
InChIKeyFCKZHZOMILVUMQ-UHFFFAOYSA-N
MW203.14 g/mol
LogP2.80
Rot. Bonds1

About 5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile

5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile (PubChem CID 91883243) has the molecular formula C9H5F4N and a molecular weight of 203.14 g/mol. Its IUPAC name is 5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile
PubChem CID91883243
Molecular FormulaC9H5F4N
Molecular Weight203.14 g/mol
Exact Mass203.04
IUPAC Name5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile
SMILESN#Cc1cc(F)ccc1CC(F)(F)F
InChIInChI=1S/C9H5F4N/c10-8-2-1-6(4-9(11,12)13)7(3-8)5-14/h1-3H,4H2
InChIKeyFCKZHZOMILVUMQ-UHFFFAOYSA-N
XLogP2.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.14
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyanomethyl)-5-fluorobenzonitrile
CID 45090709
2-benzyl-5-fluorobenzonitrile
CID 166114436
(2-cyano-4-fluorophenyl)methylcarbamic acid
CID 67439404
2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide
CID 173324167
5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile
CID 66128937
2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile
CID 160528574
2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile
CID 63289453
2-amino-5-fluorobenzonitrile
CID 2737704
5-fluoro-2-iodobenzonitrile
CID 34175641
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287131
methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate
CID 155190185

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile?
The IUPAC name of 5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile (CID 91883243) is 5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile is N#Cc1cc(F)ccc1CC(F)(F)F.
What is the InChIKey of 5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile?
The InChIKey is FCKZHZOMILVUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4N/c10-8-2-1-6(4-9(11,12)13)7(3-8)5-14/h1-3H,4H2.
What are the key properties of 5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile?
5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile has a molecular weight of 203.14 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile is sourced from PubChem (CID 91883243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).