methyl 3,4-dichloro-5-(trifluoromethyl)benzoate

C9H5Cl2F3O2 — CID 167314119

IUPACmethyl 3,4-dichloro-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H5Cl2F3O2/c1-16-8(15)4-2-5(9(12,13)14)7(11)6(10)3-4/h2-3H,1H3
InChIKeyWRZHDXSPCLKFEK-UHFFFAOYSA-N
MW273.04 g/mol
LogP3.80
Rot. Bonds1

About methyl 3,4-dichloro-5-(trifluoromethyl)benzoate

methyl 3,4-dichloro-5-(trifluoromethyl)benzoate (PubChem CID 167314119) has the molecular formula C9H5Cl2F3O2 and a molecular weight of 273.04 g/mol. Its IUPAC name is methyl 3,4-dichloro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3,4-dichloro-5-(trifluoromethyl)benzoate
PubChem CID167314119
Molecular FormulaC9H5Cl2F3O2
Molecular Weight273.04 g/mol
Exact Mass271.96
IUPAC Namemethyl 3,4-dichloro-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H5Cl2F3O2/c1-16-8(15)4-2-5(9(12,13)14)7(11)6(10)3-4/h2-3H,1H3
InChIKeyWRZHDXSPCLKFEK-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.04
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3,4-dichloro-5-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-bromo-4-chloro-5-(trifluoromethyl)benzoate
CID 170996226
methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate
CID 134646252
1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone
CID 70700251
methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate
CID 134646245
methyl 3-amino-4-bromo-5-(trifluoromethyl)benzoate
CID 131398772
methyl 3-amino-4-fluoro-5-(trifluoromethyl)benzoate
CID 131459636
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347
methyl 4-tert-butyl-3,5-dichlorobenzoate
CID 175520763
methyl 4-[[3-chloro-4-hydroxy-5-(trifluoromethyl)benzoyl]amino]benzoate
CID 67041697
methyl 3,4-dichloro-5-(difluoromethoxy)benzoate
CID 121228221
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid
CID 67041821

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dichloro-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3,4-dichloro-5-(trifluoromethyl)benzoate (CID 167314119) is methyl 3,4-dichloro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3,4-dichloro-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3,4-dichloro-5-(trifluoromethyl)benzoate is COC(=O)c1cc(Cl)c(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 3,4-dichloro-5-(trifluoromethyl)benzoate?
The InChIKey is WRZHDXSPCLKFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3O2/c1-16-8(15)4-2-5(9(12,13)14)7(11)6(10)3-4/h2-3H,1H3.
What are the key properties of methyl 3,4-dichloro-5-(trifluoromethyl)benzoate?
methyl 3,4-dichloro-5-(trifluoromethyl)benzoate has a molecular weight of 273.04 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dichloro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 167314119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).