3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile

C10H5ClF3NO2 — CID 171019260

IUPAC3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(O)ccc(C(=O)CCl)c1C(F)(F)F
InChIInChI=1S/C10H5ClF3NO2/c11-3-8(17)5-1-2-7(16)6(4-15)9(5)10(12,13)14/h1-2,16H,3H2
InChIKeyCBRXNFJFDZZJAS-UHFFFAOYSA-N
MW263.60 g/mol
LogP2.70
Rot. Bonds2

About 3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile

3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile (PubChem CID 171019260) has the molecular formula C10H5ClF3NO2 and a molecular weight of 263.60 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
PubChem CID171019260
Molecular FormulaC10H5ClF3NO2
Molecular Weight263.60 g/mol
Exact Mass263.00
IUPAC Name3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(O)ccc(C(=O)CCl)c1C(F)(F)F
InChIInChI=1S/C10H5ClF3NO2/c11-3-8(17)5-1-2-7(16)6(4-15)9(5)10(12,13)14/h1-2,16H,3H2
InChIKeyCBRXNFJFDZZJAS-UHFFFAOYSA-N
XLogP2.70
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.60
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile
CID 171013283
6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019488
3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 171028208
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone
CID 171005402
1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone
CID 171001615
6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 171028198
2-chloro-1-(2,3-difluoro-4-hydroxyphenyl)ethanone
CID 130769171
2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile
CID 171028302
2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile
CID 171019496
2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile
CID 171020132
2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile
CID 171020679

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile (CID 171019260) is 3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile is N#Cc1c(O)ccc(C(=O)CCl)c1C(F)(F)F.
What is the InChIKey of 3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is CBRXNFJFDZZJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO2/c11-3-8(17)5-1-2-7(16)6(4-15)9(5)10(12,13)14/h1-2,16H,3H2.
What are the key properties of 3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile?
3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 263.60 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171019260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).