2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid

C10H5ClF3NO3 — CID 134619908

IUPAC2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid
SMILESN#Cc1ccc(OC(F)(F)F)c(C(=O)O)c1CCl
InChIInChI=1S/C10H5ClF3NO3/c11-3-6-5(4-15)1-2-7(8(6)9(16)17)18-10(12,13)14/h1-2H,3H2,(H,16,17)
InChIKeyOJDDELUFSBGGDW-UHFFFAOYSA-N
MW279.60 g/mol
LogP2.89
Rot. Bonds3

About 2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid

2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid (PubChem CID 134619908) has the molecular formula C10H5ClF3NO3 and a molecular weight of 279.60 g/mol. Its IUPAC name is 2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid
PubChem CID134619908
Molecular FormulaC10H5ClF3NO3
Molecular Weight279.60 g/mol
Exact Mass278.99
IUPAC Name2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid
SMILESN#Cc1ccc(OC(F)(F)F)c(C(=O)O)c1CCl
InChIInChI=1S/C10H5ClF3NO3/c11-3-6-5(4-15)1-2-7(8(6)9(16)17)18-10(12,13)14/h1-2H,3H2,(H,16,17)
InChIKeyOJDDELUFSBGGDW-UHFFFAOYSA-N
XLogP2.89
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.60
LogP ≤ 52.89
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

methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate
CID 131374941
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
ethyl 3-(chloromethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134651257
ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353
methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
CID 134613349
methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646475
6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid
CID 134651948
4-cyano-3-(trifluoromethoxy)benzoyl chloride
CID 171028559
ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134653312
3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid
CID 134626558
2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134620000
methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134646482

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid (CID 134619908) is 2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid is N#Cc1ccc(OC(F)(F)F)c(C(=O)O)c1CCl.
What is the InChIKey of 2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid?
The InChIKey is OJDDELUFSBGGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO3/c11-3-6-5(4-15)1-2-7(8(6)9(16)17)18-10(12,13)14/h1-2H,3H2,(H,16,17).
What are the key properties of 2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid?
2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid has a molecular weight of 279.60 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 134619908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).