methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate

C9H5BrClF3O2 — CID 170996074

IUPACmethyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(Cl)c1Br
InChIInChI=1S/C9H5BrClF3O2/c1-16-8(15)4-2-3-5(9(12,13)14)7(11)6(4)10/h2-3H,1H3
InChIKeyDLXXTVQNBLSOBO-UHFFFAOYSA-N
MW317.49 g/mol
LogP3.91
Rot. Bonds1

About methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate

methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate (PubChem CID 170996074) has the molecular formula C9H5BrClF3O2 and a molecular weight of 317.49 g/mol. Its IUPAC name is methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate
PubChem CID170996074
Molecular FormulaC9H5BrClF3O2
Molecular Weight317.49 g/mol
Exact Mass315.91
IUPAC Namemethyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(Cl)c1Br
InChIInChI=1S/C9H5BrClF3O2/c1-16-8(15)4-2-3-5(9(12,13)14)7(11)6(4)10/h2-3H,1H3
InChIKeyDLXXTVQNBLSOBO-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-chloro-2-fluoro-4-(trifluoromethyl)benzoate
CID 134646250
methyl 2-bromo-3-chloro-4-fluorobenzoate
CID 131090831
methyl 2-[2-bromo-3-chloro-4-(trifluoromethyl)phenyl]acetate
CID 170995993
methyl 3-bromo-4-chloro-5-(trifluoromethyl)benzoate
CID 170996226
methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate
CID 134645650
methyl 2-iodo-3,4-bis(trifluoromethyl)benzoate
CID 134638396
methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate
CID 134638367
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 4-amino-3-bromo-2-(trifluoromethyl)benzoate
CID 131398769
methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
CID 131512668

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate (CID 170996074) is methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(Cl)c1Br.
What is the InChIKey of methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate?
The InChIKey is DLXXTVQNBLSOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF3O2/c1-16-8(15)4-2-3-5(9(12,13)14)7(11)6(4)10/h2-3H,1H3.
What are the key properties of methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate?
methyl 2-bromo-3-chloro-4-(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 2-bromo-3-chloro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170996074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).