2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid

C15H10BrF3O2 — CID 154400697

IUPAC2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1c(CBr)cccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10BrF3O2/c16-8-10-2-1-3-12(13(10)14(20)21)9-4-6-11(7-5-9)15(17,18)19/h1-7H,8H2,(H,20,21)
InChIKeyWGTZONUABQCDMR-UHFFFAOYSA-N
MW359.14 g/mol
LogP4.97
Rot. Bonds3

About 2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid

2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 154400697) has the molecular formula C15H10BrF3O2 and a molecular weight of 359.14 g/mol. Its IUPAC name is 2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID154400697
Molecular FormulaC15H10BrF3O2
Molecular Weight359.14 g/mol
Exact Mass357.98
IUPAC Name2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1c(CBr)cccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10BrF3O2/c16-8-10-2-1-3-12(13(10)14(20)21)9-4-6-11(7-5-9)15(17,18)19/h1-7H,8H2,(H,20,21)
InChIKeyWGTZONUABQCDMR-UHFFFAOYSA-N
XLogP4.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.14
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid (CID 154400697) is 2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1c(CBr)cccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is WGTZONUABQCDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3O2/c16-8-10-2-1-3-12(13(10)14(20)21)9-4-6-11(7-5-9)15(17,18)19/h1-7H,8H2,(H,20,21).
What are the key properties of 2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid?
2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 359.14 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 154400697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).