methyl 3,6-dichloro-2-(trifluoromethyl)benzoate

C9H5Cl2F3O2 — CID 167314115

IUPACmethyl 3,6-dichloro-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(Cl)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C9H5Cl2F3O2/c1-16-8(15)6-4(10)2-3-5(11)7(6)9(12,13)14/h2-3H,1H3
InChIKeyUHESYMAFXOOQMZ-UHFFFAOYSA-N
MW273.04 g/mol
LogP3.80
Rot. Bonds1

About methyl 3,6-dichloro-2-(trifluoromethyl)benzoate

methyl 3,6-dichloro-2-(trifluoromethyl)benzoate (PubChem CID 167314115) has the molecular formula C9H5Cl2F3O2 and a molecular weight of 273.04 g/mol. Its IUPAC name is methyl 3,6-dichloro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3,6-dichloro-2-(trifluoromethyl)benzoate
PubChem CID167314115
Molecular FormulaC9H5Cl2F3O2
Molecular Weight273.04 g/mol
Exact Mass271.96
IUPAC Namemethyl 3,6-dichloro-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(Cl)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C9H5Cl2F3O2/c1-16-8(15)6-4(10)2-3-5(11)7(6)9(12,13)14/h2-3H,1H3
InChIKeyUHESYMAFXOOQMZ-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 3,6-dichloro-2-(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-6-chloro-2-(trifluoromethyl)benzoate
CID 170996251
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone
CID 131524733
3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride
CID 171002680
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
methyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 167455975
methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133097681
methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
CID 131512668
N-[2,4-dichloro-3-(trifluoromethyl)phenyl]acetamide
CID 67828425
methyl 2-amino-6-chloro-3-iodobenzoate
CID 126738254
4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde
CID 140507909

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dichloro-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3,6-dichloro-2-(trifluoromethyl)benzoate (CID 167314115) is methyl 3,6-dichloro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3,6-dichloro-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3,6-dichloro-2-(trifluoromethyl)benzoate is COC(=O)c1c(Cl)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of methyl 3,6-dichloro-2-(trifluoromethyl)benzoate?
The InChIKey is UHESYMAFXOOQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3O2/c1-16-8(15)6-4(10)2-3-5(11)7(6)9(12,13)14/h2-3H,1H3.
What are the key properties of methyl 3,6-dichloro-2-(trifluoromethyl)benzoate?
methyl 3,6-dichloro-2-(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 3,6-dichloro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 167314115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).