3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile

C10H5F4NO — CID 131614862

IUPAC3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1c(C(F)(F)F)ccc(C#N)c1F
InChIInChI=1S/C10H5F4NO/c1-5(16)8-7(10(12,13)14)3-2-6(4-15)9(8)11/h2-3H,1H3
InChIKeyJETAFNMBFGNQFW-UHFFFAOYSA-N
MW231.15 g/mol
LogP2.92
Rot. Bonds1

About 3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile

3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile (PubChem CID 131614862) has the molecular formula C10H5F4NO and a molecular weight of 231.15 g/mol. Its IUPAC name is 3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile
PubChem CID131614862
Molecular FormulaC10H5F4NO
Molecular Weight231.15 g/mol
Exact Mass231.03
IUPAC Name3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1c(C(F)(F)F)ccc(C#N)c1F
InChIInChI=1S/C10H5F4NO/c1-5(16)8-7(10(12,13)14)3-2-6(4-15)9(8)11/h2-3H,1H3
InChIKeyJETAFNMBFGNQFW-UHFFFAOYSA-N
XLogP2.92
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile
CID 83410571
2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile
CID 171031244
4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
3-cyano-2-fluoro-4-(trifluoromethyl)benzamide
CID 171015886
2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
CID 170996042
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
1-[3-hydroxy-2-iodo-6-(trifluoromethyl)phenyl]ethanone
CID 171025509
1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171012571
2-benzoyl-3-(trifluoromethyl)benzonitrile
CID 154239239
methyl 3-cyano-2-nitro-6-(trifluoromethyl)benzoate
CID 134648105
2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile
CID 169337100
4-acetyl-3-chloro-2-fluorobenzonitrile
CID 171005373

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile (CID 131614862) is 3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile is CC(=O)c1c(C(F)(F)F)ccc(C#N)c1F.
What is the InChIKey of 3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile?
The InChIKey is JETAFNMBFGNQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F4NO/c1-5(16)8-7(10(12,13)14)3-2-6(4-15)9(8)11/h2-3H,1H3.
What are the key properties of 3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile?
3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile has a molecular weight of 231.15 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 131614862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).