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

C10H7ClFNO — CID 171011078

IUPAC3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile
SMILESCc1cc(C#N)c(F)c(C(=O)CCl)c1
InChIInChI=1S/C10H7ClFNO/c1-6-2-7(5-13)10(12)8(3-6)9(14)4-11/h2-3H,4H2,1H3
InChIKeyJAEPGWREGHLKAA-UHFFFAOYSA-N
MW211.62 g/mol
LogP2.43
Rot. Bonds2

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

3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile (PubChem CID 171011078) has the molecular formula C10H7ClFNO and a molecular weight of 211.62 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile
PubChem CID171011078
Molecular FormulaC10H7ClFNO
Molecular Weight211.62 g/mol
Exact Mass211.02
IUPAC Name3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile
SMILESCc1cc(C#N)c(F)c(C(=O)CCl)c1
InChIInChI=1S/C10H7ClFNO/c1-6-2-7(5-13)10(12)8(3-6)9(14)4-11/h2-3H,4H2,1H3
InChIKeyJAEPGWREGHLKAA-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

5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953
2-(2-chloroacetyl)-3,5-dimethylbenzonitrile
CID 171015290
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
5-(chloromethyl)-3-cyano-2-fluorobenzoic acid
CID 131143725
2-(2-chloroacetyl)-5-fluoro-4-hydroxybenzonitrile
CID 171020892
4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile
CID 171021646
3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile
CID 171011018
2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
CID 171025775
5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile
CID 171013121
2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile
CID 171013585
2-chloro-1-(3-fluoro-5-methylphenyl)ethanone
CID 91636154
4,5-diamino-2-(2-chloroacetyl)benzonitrile
CID 171012333

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile?
The IUPAC name of 3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile (CID 171011078) is 3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile.
What is the SMILES notation for 3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile?
The canonical SMILES for 3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile is Cc1cc(C#N)c(F)c(C(=O)CCl)c1.
What is the InChIKey of 3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile?
The InChIKey is JAEPGWREGHLKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO/c1-6-2-7(5-13)10(12)8(3-6)9(14)4-11/h2-3H,4H2,1H3.
What are the key properties of 3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile?
3-(2-chloroacetyl)-2-fluoro-5-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)-2-fluoro-5-methylbenzonitrile is sourced from PubChem (CID 171011078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).