6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile

C10H7ClFNO — CID 171011400

IUPAC6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
SMILESCc1ccc(C(=O)CCl)c(C#N)c1F
InChIInChI=1S/C10H7ClFNO/c1-6-2-3-7(9(14)4-11)8(5-13)10(6)12/h2-3H,4H2,1H3
InChIKeyHKUHBJDSYSBSRA-UHFFFAOYSA-N
MW211.62 g/mol
LogP2.43
Rot. Bonds2

About 6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile

6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile (PubChem CID 171011400) has the molecular formula C10H7ClFNO and a molecular weight of 211.62 g/mol. Its IUPAC name is 6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile.

Molecular Properties

Compound Name6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
PubChem CID171011400
Molecular FormulaC10H7ClFNO
Molecular Weight211.62 g/mol
Exact Mass211.02
IUPAC Name6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
SMILESCc1ccc(C(=O)CCl)c(C#N)c1F
InChIInChI=1S/C10H7ClFNO/c1-6-2-3-7(9(14)4-11)8(5-13)10(6)12/h2-3H,4H2,1H3
InChIKeyHKUHBJDSYSBSRA-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

2-chloro-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 130981144
2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone
CID 130775332
2-chloro-1-(3-fluoro-2-iodo-4-methylphenyl)ethanone
CID 171011725
6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019488
4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile
CID 171021646
3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile
CID 171011078
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953
3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019260
2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile
CID 171020679
6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile
CID 171020748
3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile
CID 171012587
6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 171028198

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile?
The IUPAC name of 6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile (CID 171011400) is 6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile.
What is the SMILES notation for 6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile?
The canonical SMILES for 6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile is Cc1ccc(C(=O)CCl)c(C#N)c1F.
What is the InChIKey of 6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile?
The InChIKey is HKUHBJDSYSBSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO/c1-6-2-3-7(9(14)4-11)8(5-13)10(6)12/h2-3H,4H2,1H3.
What are the key properties of 6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile?
6-(2-chloroacetyl)-2-fluoro-3-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 6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile is sourced from PubChem (CID 171011400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).