2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile

C11H7ClF3NO — CID 171028302

IUPAC2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile
SMILESCc1ccc(C#N)c(C(=O)CCl)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3NO/c1-6-2-3-7(5-16)9(8(17)4-12)10(6)11(13,14)15/h2-3H,4H2,1H3
InChIKeyWDSILOMMBFFCFX-UHFFFAOYSA-N
MW261.63 g/mol
LogP3.31
Rot. Bonds2

About 2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile

2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile (PubChem CID 171028302) has the molecular formula C11H7ClF3NO and a molecular weight of 261.63 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile
PubChem CID171028302
Molecular FormulaC11H7ClF3NO
Molecular Weight261.63 g/mol
Exact Mass261.02
IUPAC Name2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile
SMILESCc1ccc(C#N)c(C(=O)CCl)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3NO/c1-6-2-3-7(5-16)9(8(17)4-12)10(6)11(13,14)15/h2-3H,4H2,1H3
InChIKeyWDSILOMMBFFCFX-UHFFFAOYSA-N
XLogP3.31
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.63
LogP ≤ 53.31
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-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile
CID 171017953
4-(2-chloroacetyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 170995788
2-(2-chloroacetyl)-3,5-dimethylbenzonitrile
CID 171015290
6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 171028198
2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
CID 171025544
3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019260
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile
CID 171020200
2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile
CID 171011619
3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile
CID 171012587
4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile
CID 171021852
methyl 2-[3-(chloromethyl)-6-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134635050

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile (CID 171028302) is 2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile is Cc1ccc(C#N)c(C(=O)CCl)c1C(F)(F)F.
What is the InChIKey of 2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile?
The InChIKey is WDSILOMMBFFCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO/c1-6-2-3-7(5-16)9(8(17)4-12)10(6)11(13,14)15/h2-3H,4H2,1H3.
What are the key properties of 2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile?
2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile has a molecular weight of 261.63 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171028302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).