4-bromo-2-(fluoromethoxy)benzoic acid

C8H6BrFO3 — CID 172802099

IUPAC4-bromo-2-(fluoromethoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1OCF
InChIInChI=1S/C8H6BrFO3/c9-5-1-2-6(8(11)12)7(3-5)13-4-10/h1-3H,4H2,(H,11,12)
InChIKeyQZSHYCLWBJBOLZ-UHFFFAOYSA-N
MW249.03 g/mol
LogP2.45
Rot. Bonds3

About 4-bromo-2-(fluoromethoxy)benzoic acid

4-bromo-2-(fluoromethoxy)benzoic acid (PubChem CID 172802099) has the molecular formula C8H6BrFO3 and a molecular weight of 249.03 g/mol. Its IUPAC name is 4-bromo-2-(fluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(fluoromethoxy)benzoic acid
PubChem CID172802099
Molecular FormulaC8H6BrFO3
Molecular Weight249.03 g/mol
Exact Mass247.95
IUPAC Name4-bromo-2-(fluoromethoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1OCF
InChIInChI=1S/C8H6BrFO3/c9-5-1-2-6(8(11)12)7(3-5)13-4-10/h1-3H,4H2,(H,11,12)
InChIKeyQZSHYCLWBJBOLZ-UHFFFAOYSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.03
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(fluoromethoxy)phenyl]propan-1-one
CID 118852695
4-fluoro-2-(fluoromethoxy)benzoic acid
CID 175294892
4-bromo-2-(6-hydroxyhexoxy)benzoic acid
CID 107702160
4-bromo-2-(cyclopropylmethoxy)benzoic acid
CID 60763604
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
4-bromo-2-[(1-hydroxycyclopentyl)methoxy]benzoic acid
CID 65213790
4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid
CID 62375476
2-(fluoromethoxy)benzoic acid;hydrochloride
CID 141112682
1-bromo-3-[4-bromo-2-(fluoromethoxy)phenyl]propan-2-one
CID 166641962
4-bromo-2-(3-bromo-4-fluorophenoxy)benzoic acid
CID 83234465
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698528
4-bromo-2-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
CID 64768322

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(fluoromethoxy)benzoic acid?
The IUPAC name of 4-bromo-2-(fluoromethoxy)benzoic acid (CID 172802099) is 4-bromo-2-(fluoromethoxy)benzoic acid.
What is the SMILES notation for 4-bromo-2-(fluoromethoxy)benzoic acid?
The canonical SMILES for 4-bromo-2-(fluoromethoxy)benzoic acid is O=C(O)c1ccc(Br)cc1OCF.
What is the InChIKey of 4-bromo-2-(fluoromethoxy)benzoic acid?
The InChIKey is QZSHYCLWBJBOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO3/c9-5-1-2-6(8(11)12)7(3-5)13-4-10/h1-3H,4H2,(H,11,12).
What are the key properties of 4-bromo-2-(fluoromethoxy)benzoic acid?
4-bromo-2-(fluoromethoxy)benzoic acid has a molecular weight of 249.03 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(fluoromethoxy)benzoic acid is sourced from PubChem (CID 172802099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).