4-acetyl-2-fluoro-3-methylbenzonitrile

C10H8FNO — CID 131525272

IUPAC4-acetyl-2-fluoro-3-methylbenzonitrile
SMILESCC(=O)c1ccc(C#N)c(F)c1C
InChIInChI=1S/C10H8FNO/c1-6-9(7(2)13)4-3-8(5-12)10(6)11/h3-4H,1-2H3
InChIKeyQIAPSXOAQPOGEI-UHFFFAOYSA-N
MW177.18 g/mol
LogP2.21
Rot. Bonds1

About 4-acetyl-2-fluoro-3-methylbenzonitrile

4-acetyl-2-fluoro-3-methylbenzonitrile (PubChem CID 131525272) has the molecular formula C10H8FNO and a molecular weight of 177.18 g/mol. Its IUPAC name is 4-acetyl-2-fluoro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-acetyl-2-fluoro-3-methylbenzonitrile
PubChem CID131525272
Molecular FormulaC10H8FNO
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name4-acetyl-2-fluoro-3-methylbenzonitrile
SMILESCC(=O)c1ccc(C#N)c(F)c1C
InChIInChI=1S/C10H8FNO/c1-6-9(7(2)13)4-3-8(5-12)10(6)11/h3-4H,1-2H3
InChIKeyQIAPSXOAQPOGEI-UHFFFAOYSA-N
XLogP2.21
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-3-chloro-2-fluorobenzonitrile
CID 171005373
4-acetyl-2-amino-3-fluorobenzonitrile
CID 171010535
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
2-(4-cyano-3-fluoro-2-methylphenyl)acetic acid
CID 67513919
1-(4-fluoro-2,3-dimethylphenyl)ethanone
CID 118993213
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
4-amino-2-fluoro-3-methylbenzonitrile;ethane
CID 144708474
3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile
CID 131614862
4-acetyl-3-amino-2-hydroxybenzonitrile
CID 171012109
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
6-acetyl-2-fluoro-3-iodobenzonitrile
CID 171021224
4-acetyl-3-bromo-2-iodobenzonitrile
CID 171005017

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-fluoro-3-methylbenzonitrile?
The IUPAC name of 4-acetyl-2-fluoro-3-methylbenzonitrile (CID 131525272) is 4-acetyl-2-fluoro-3-methylbenzonitrile.
What is the SMILES notation for 4-acetyl-2-fluoro-3-methylbenzonitrile?
The canonical SMILES for 4-acetyl-2-fluoro-3-methylbenzonitrile is CC(=O)c1ccc(C#N)c(F)c1C.
What is the InChIKey of 4-acetyl-2-fluoro-3-methylbenzonitrile?
The InChIKey is QIAPSXOAQPOGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO/c1-6-9(7(2)13)4-3-8(5-12)10(6)11/h3-4H,1-2H3.
What are the key properties of 4-acetyl-2-fluoro-3-methylbenzonitrile?
4-acetyl-2-fluoro-3-methylbenzonitrile has a molecular weight of 177.18 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-fluoro-3-methylbenzonitrile is sourced from PubChem (CID 131525272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).