3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile

C10H7ClFNO — CID 171011018

IUPAC3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1C(=O)CCl
InChIInChI=1S/C10H7ClFNO/c1-6-8(10(14)4-11)2-7(5-13)3-9(6)12/h2-3H,4H2,1H3
InChIKeyJUMGQWYQNMXTRW-UHFFFAOYSA-N
MW211.62 g/mol
LogP2.43
Rot. Bonds2

About 3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile

3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile (PubChem CID 171011018) has the molecular formula C10H7ClFNO and a molecular weight of 211.62 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile
PubChem CID171011018
Molecular FormulaC10H7ClFNO
Molecular Weight211.62 g/mol
Exact Mass211.02
IUPAC Name3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1C(=O)CCl
InChIInChI=1S/C10H7ClFNO/c1-6-8(10(14)4-11)2-7(5-13)3-9(6)12/h2-3H,4H2,1H3
InChIKeyJUMGQWYQNMXTRW-UHFFFAOYSA-N
XLogP2.43
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.62
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile
CID 171022329
3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile
CID 171017791
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile
CID 171017686
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953
3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile
CID 171011078
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
2-(2-chloroacetyl)-5-fluoro-4-hydroxybenzonitrile
CID 171020892
2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile
CID 171020679
4-(2-chloroacetyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 170995788
ethyl 5-cyano-3-fluoro-2-iodobenzoate
CID 131531973
ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile (CID 171011018) is 3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile is Cc1c(F)cc(C#N)cc1C(=O)CCl.
What is the InChIKey of 3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile?
The InChIKey is JUMGQWYQNMXTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO/c1-6-8(10(14)4-11)2-7(5-13)3-9(6)12/h2-3H,4H2,1H3.
What are the key properties of 3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile?
3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile has a molecular weight of 211.62 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 171011018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).