methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate

C9H5BrClF3O2 — CID 170996251

IUPACmethyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(Cl)ccc(Br)c1C(F)(F)F
InChIInChI=1S/C9H5BrClF3O2/c1-16-8(15)6-5(11)3-2-4(10)7(6)9(12,13)14/h2-3H,1H3
InChIKeyXHRGLRLVCXODCB-UHFFFAOYSA-N
MW317.49 g/mol
LogP3.91
Rot. Bonds1

About methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate

methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate (PubChem CID 170996251) has the molecular formula C9H5BrClF3O2 and a molecular weight of 317.49 g/mol. Its IUPAC name is methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate
PubChem CID170996251
Molecular FormulaC9H5BrClF3O2
Molecular Weight317.49 g/mol
Exact Mass315.91
IUPAC Namemethyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(Cl)ccc(Br)c1C(F)(F)F
InChIInChI=1S/C9H5BrClF3O2/c1-16-8(15)6-5(11)3-2-4(10)7(6)9(12,13)14/h2-3H,1H3
InChIKeyXHRGLRLVCXODCB-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3,6-dichloro-2-(trifluoromethyl)benzoate
CID 167314115
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate
CID 67352846
methyl 2-bromo-6-(trifluoromethyl)benzoate
CID 46311085
1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone
CID 131524733
1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 131371837
methyl 2-bromo-4-chloropyridine-3-carboxylate
CID 87513187
methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 118704454
methyl 3-bromo-4-chloro-5-(trifluoromethyl)benzoate
CID 170996226
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
methyl 2,6-dibromo-3-fluorobenzoate
CID 121228063
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate (CID 170996251) is methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate is COC(=O)c1c(Cl)ccc(Br)c1C(F)(F)F.
What is the InChIKey of methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate?
The InChIKey is XHRGLRLVCXODCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF3O2/c1-16-8(15)6-5(11)3-2-4(10)7(6)9(12,13)14/h2-3H,1H3.
What are the key properties of methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate?
methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate has a molecular weight of 317.49 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 170996251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).