3-butanoyl-2-fluoro-4-methylbenzonitrile

C12H12FNO — CID 166823951

IUPAC3-butanoyl-2-fluoro-4-methylbenzonitrile
SMILESCCCC(=O)c1c(C)ccc(C#N)c1F
InChIInChI=1S/C12H12FNO/c1-3-4-10(15)11-8(2)5-6-9(7-14)12(11)13/h5-6H,3-4H2,1-2H3
InChIKeyLDRASCAZHLXJEV-UHFFFAOYSA-N
MW205.23 g/mol
LogP2.99
Rot. Bonds3

About 3-butanoyl-2-fluoro-4-methylbenzonitrile

3-butanoyl-2-fluoro-4-methylbenzonitrile (PubChem CID 166823951) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 3-butanoyl-2-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-butanoyl-2-fluoro-4-methylbenzonitrile
PubChem CID166823951
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name3-butanoyl-2-fluoro-4-methylbenzonitrile
SMILESCCCC(=O)c1c(C)ccc(C#N)c1F
InChIInChI=1S/C12H12FNO/c1-3-4-10(15)11-8(2)5-6-9(7-14)12(11)13/h5-6H,3-4H2,1-2H3
InChIKeyLDRASCAZHLXJEV-UHFFFAOYSA-N
XLogP2.99
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116
3-fluoro-2-hydroxy-4-methylbenzonitrile
CID 117275995
2-(4-cyano-3-fluoro-2-methylphenyl)acetic acid
CID 67513919
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
3-acetyl-2-hydroxy-4-methylbenzonitrile
CID 171020901
ethyl 2-(4-cyano-3-fluoro-2-methoxyphenyl)acetate
CID 134654754
2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile
CID 171028302
3-cyano-2-fluoro-6-methoxybenzoyl chloride
CID 171022041
3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile
CID 131614862
2-bromo-3-cyano-6-methylbenzoic acid
CID 119006332
ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate
CID 131504184

Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-2-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-butanoyl-2-fluoro-4-methylbenzonitrile (CID 166823951) is 3-butanoyl-2-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-butanoyl-2-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-butanoyl-2-fluoro-4-methylbenzonitrile is CCCC(=O)c1c(C)ccc(C#N)c1F.
What is the InChIKey of 3-butanoyl-2-fluoro-4-methylbenzonitrile?
The InChIKey is LDRASCAZHLXJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c1-3-4-10(15)11-8(2)5-6-9(7-14)12(11)13/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-butanoyl-2-fluoro-4-methylbenzonitrile?
3-butanoyl-2-fluoro-4-methylbenzonitrile has a molecular weight of 205.23 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-2-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 166823951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).