5-acetyl-2-chloro-4-fluorobenzonitrile

C9H5ClFNO — CID 171005519

IUPAC5-acetyl-2-chloro-4-fluorobenzonitrile
SMILESCC(=O)c1cc(C#N)c(Cl)cc1F
InChIInChI=1S/C9H5ClFNO/c1-5(13)7-2-6(4-12)8(10)3-9(7)11/h2-3H,1H3
InChIKeyUQQLEYKTVZWWDX-UHFFFAOYSA-N
MW197.60 g/mol
LogP2.55
Rot. Bonds1

About 5-acetyl-2-chloro-4-fluorobenzonitrile

5-acetyl-2-chloro-4-fluorobenzonitrile (PubChem CID 171005519) has the molecular formula C9H5ClFNO and a molecular weight of 197.60 g/mol. Its IUPAC name is 5-acetyl-2-chloro-4-fluorobenzonitrile.

Molecular Properties

Compound Name5-acetyl-2-chloro-4-fluorobenzonitrile
PubChem CID171005519
Molecular FormulaC9H5ClFNO
Molecular Weight197.60 g/mol
Exact Mass197.00
IUPAC Name5-acetyl-2-chloro-4-fluorobenzonitrile
SMILESCC(=O)c1cc(C#N)c(Cl)cc1F
InChIInChI=1S/C9H5ClFNO/c1-5(13)7-2-6(4-12)8(10)3-9(7)11/h2-3H,1H3
InChIKeyUQQLEYKTVZWWDX-UHFFFAOYSA-N
XLogP2.55
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.60
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-acetyl-2-chloro-4-methylbenzonitrile
CID 55255005
4-acetyl-5-bromo-2-chlorobenzonitrile
CID 171001485
4-acetyl-2-chloro-5-iodobenzonitrile
CID 171009959
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
4-acetyl-2-chloro-5-methoxybenzonitrile
CID 171002547
1-(5-amino-4-chloro-2-fluorophenyl)ethanone
CID 131597067
5-acetyl-2,6-dichloropyridine-3-carbonitrile
CID 167702733
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
4-acetyl-3-chloro-2-fluorobenzonitrile
CID 171005373
2-acetyl-4-ethyl-5-fluorobenzonitrile
CID 131325163
2-acetyl-5-ethyl-4-fluorobenzonitrile
CID 131325165
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-chloro-4-fluorobenzonitrile?
The IUPAC name of 5-acetyl-2-chloro-4-fluorobenzonitrile (CID 171005519) is 5-acetyl-2-chloro-4-fluorobenzonitrile.
What is the SMILES notation for 5-acetyl-2-chloro-4-fluorobenzonitrile?
The canonical SMILES for 5-acetyl-2-chloro-4-fluorobenzonitrile is CC(=O)c1cc(C#N)c(Cl)cc1F.
What is the InChIKey of 5-acetyl-2-chloro-4-fluorobenzonitrile?
The InChIKey is UQQLEYKTVZWWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO/c1-5(13)7-2-6(4-12)8(10)3-9(7)11/h2-3H,1H3.
What are the key properties of 5-acetyl-2-chloro-4-fluorobenzonitrile?
5-acetyl-2-chloro-4-fluorobenzonitrile has a molecular weight of 197.60 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-chloro-4-fluorobenzonitrile is sourced from PubChem (CID 171005519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).