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

C10H5ClF3NO2 — CID 171019488

IUPAC6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(=O)CCl)ccc(C(F)(F)F)c1O
InChIInChI=1S/C10H5ClF3NO2/c11-3-8(16)5-1-2-7(10(12,13)14)9(17)6(5)4-15/h1-2,17H,3H2
InChIKeyFNBWQMPNOPSYQE-UHFFFAOYSA-N
MW263.60 g/mol
LogP2.70
Rot. Bonds2

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

6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile (PubChem CID 171019488) has the molecular formula C10H5ClF3NO2 and a molecular weight of 263.60 g/mol. Its IUPAC name is 6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
PubChem CID171019488
Molecular FormulaC10H5ClF3NO2
Molecular Weight263.60 g/mol
Exact Mass263.00
IUPAC Name6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(=O)CCl)ccc(C(F)(F)F)c1O
InChIInChI=1S/C10H5ClF3NO2/c11-3-8(16)5-1-2-7(10(12,13)14)9(17)6(5)4-15/h1-2,17H,3H2
InChIKeyFNBWQMPNOPSYQE-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-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019260
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile
CID 171013283
2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone
CID 171013772
3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171017082
2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile
CID 171028572
ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 134654225
6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171012564
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610
4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile
CID 171024904
3-cyano-2-fluoro-4-(trifluoromethyl)benzamide
CID 171015886
3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride
CID 171012287

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile (CID 171019488) is 6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile is N#Cc1c(C(=O)CCl)ccc(C(F)(F)F)c1O.
What is the InChIKey of 6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile?
The InChIKey is FNBWQMPNOPSYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO2/c11-3-8(16)5-1-2-7(10(12,13)14)9(17)6(5)4-15/h1-2,17H,3H2.
What are the key properties of 6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile?
6-(2-chloroacetyl)-2-hydroxy-3-(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 6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171019488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).