4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid

C14H11BrFNO3 — CID 43438829

IUPAC4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid
SMILESNc1ccc(C(=O)O)cc1OCc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrFNO3/c15-10-3-1-9(11(16)6-10)7-20-13-5-8(14(18)19)2-4-12(13)17/h1-6H,7,17H2,(H,18,19)
InChIKeyBTQBHWQMEKQDGY-UHFFFAOYSA-N
MW340.15 g/mol
LogP3.45
Rot. Bonds4

About 4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid

4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid (PubChem CID 43438829) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is 4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid
PubChem CID43438829
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid
SMILESNc1ccc(C(=O)O)cc1OCc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrFNO3/c15-10-3-1-9(11(16)6-10)7-20-13-5-8(14(18)19)2-4-12(13)17/h1-6H,7,17H2,(H,18,19)
InChIKeyBTQBHWQMEKQDGY-UHFFFAOYSA-N
XLogP3.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 11617344
(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320680
4-amino-3-[(2-chloro-6-fluorophenyl)methoxy]benzoic acid
CID 61496257
2-[(4-bromo-2-fluorophenyl)methoxy]benzamide
CID 7640045
4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline
CID 43381966
3-fluoro-4-[(2-methoxyphenoxy)methyl]benzoic acid
CID 63072909
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
3-fluoro-4-[(2-methylphenoxy)methyl]benzoic acid
CID 63073082
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
CID 102765413
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775
4-amino-3-(carboxymethoxy)benzoic acid
CID 11310358
3-[(4-bromo-2-fluorophenyl)methoxy]pyridin-2-amine
CID 43438660

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid?
The IUPAC name of 4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid (CID 43438829) is 4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid.
What is the SMILES notation for 4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid?
The canonical SMILES for 4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid is Nc1ccc(C(=O)O)cc1OCc1ccc(Br)cc1F.
What is the InChIKey of 4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid?
The InChIKey is BTQBHWQMEKQDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c15-10-3-1-9(11(16)6-10)7-20-13-5-8(14(18)19)2-4-12(13)17/h1-6H,7,17H2,(H,18,19).
What are the key properties of 4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid?
4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid has a molecular weight of 340.15 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid is sourced from PubChem (CID 43438829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).