methyl 3-bromo-4-(trifluoromethyl)benzoate

C9H6BrF3O2 — CID 10924040

IUPACmethyl 3-bromo-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C9H6BrF3O2/c1-15-8(14)5-2-3-6(7(10)4-5)9(11,12)13/h2-4H,1H3
InChIKeyKRBIMWDSILHGKR-UHFFFAOYSA-N
MW283.04 g/mol
LogP3.25
Rot. Bonds1

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

methyl 3-bromo-4-(trifluoromethyl)benzoate (PubChem CID 10924040) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is methyl 3-bromo-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(trifluoromethyl)benzoate
PubChem CID10924040
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Namemethyl 3-bromo-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C9H6BrF3O2/c1-15-8(14)5-2-3-6(7(10)4-5)9(11,12)13/h2-4H,1H3
InChIKeyKRBIMWDSILHGKR-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(trifluoromethyl)benzoate (CID 10924040) is methyl 3-bromo-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(trifluoromethyl)benzoate?
The InChIKey is KRBIMWDSILHGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c1-15-8(14)5-2-3-6(7(10)4-5)9(11,12)13/h2-4H,1H3.
What are the key properties of methyl 3-bromo-4-(trifluoromethyl)benzoate?
methyl 3-bromo-4-(trifluoromethyl)benzoate has a molecular weight of 283.04 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 10924040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).