4-bromo-3-(trifluoromethoxymethyl)benzoic acid

C9H6BrF3O3 — CID 174686095

IUPAC4-bromo-3-(trifluoromethoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(COC(F)(F)F)c1
InChIInChI=1S/C9H6BrF3O3/c10-7-2-1-5(8(14)15)3-6(7)4-16-9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKeyBYRAFRUGKRNYMR-UHFFFAOYSA-N
MW299.04 g/mol
LogP3.18
Rot. Bonds3

About 4-bromo-3-(trifluoromethoxymethyl)benzoic acid

4-bromo-3-(trifluoromethoxymethyl)benzoic acid (PubChem CID 174686095) has the molecular formula C9H6BrF3O3 and a molecular weight of 299.04 g/mol. Its IUPAC name is 4-bromo-3-(trifluoromethoxymethyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(trifluoromethoxymethyl)benzoic acid
PubChem CID174686095
Molecular FormulaC9H6BrF3O3
Molecular Weight299.04 g/mol
Exact Mass297.95
IUPAC Name4-bromo-3-(trifluoromethoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(COC(F)(F)F)c1
InChIInChI=1S/C9H6BrF3O3/c10-7-2-1-5(8(14)15)3-6(7)4-16-9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKeyBYRAFRUGKRNYMR-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.04
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(methoxymethyl)benzoic acid
CID 19771229
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
4-bromo-3-(chloromethyl)benzoic acid
CID 69200947
4-bromo-3-[[di(propan-2-yl)amino]methyl]benzoic acid
CID 165452110
tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 138756988
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
3-[(4-bromo-3-fluorophenoxy)methyl]-4-fluorobenzoic acid
CID 65202713
3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
CID 102765437
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109
4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid
CID 82825751
4-hydroxy-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174573834

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(trifluoromethoxymethyl)benzoic acid?
The IUPAC name of 4-bromo-3-(trifluoromethoxymethyl)benzoic acid (CID 174686095) is 4-bromo-3-(trifluoromethoxymethyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(trifluoromethoxymethyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(trifluoromethoxymethyl)benzoic acid is O=C(O)c1ccc(Br)c(COC(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-(trifluoromethoxymethyl)benzoic acid?
The InChIKey is BYRAFRUGKRNYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O3/c10-7-2-1-5(8(14)15)3-6(7)4-16-9(11,12)13/h1-3H,4H2,(H,14,15).
What are the key properties of 4-bromo-3-(trifluoromethoxymethyl)benzoic acid?
4-bromo-3-(trifluoromethoxymethyl)benzoic acid has a molecular weight of 299.04 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(trifluoromethoxymethyl)benzoic acid is sourced from PubChem (CID 174686095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).