2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid

C9H8BrFO4 — CID 105426098

IUPAC2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid
SMILESCOc1cc(C(F)C(=O)O)c(Br)cc1O
InChIInChI=1S/C9H8BrFO4/c1-15-7-2-4(8(11)9(13)14)5(10)3-6(7)12/h2-3,8,12H,1H3,(H,13,14)
InChIKeyHEFHWELLZXBFJW-UHFFFAOYSA-N
MW279.06 g/mol
LogP2.26
Rot. Bonds3

About 2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid

2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid (PubChem CID 105426098) has the molecular formula C9H8BrFO4 and a molecular weight of 279.06 g/mol. Its IUPAC name is 2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid
PubChem CID105426098
Molecular FormulaC9H8BrFO4
Molecular Weight279.06 g/mol
Exact Mass277.96
IUPAC Name2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid
SMILESCOc1cc(C(F)C(=O)O)c(Br)cc1O
InChIInChI=1S/C9H8BrFO4/c1-15-7-2-4(8(11)9(13)14)5(10)3-6(7)12/h2-3,8,12H,1H3,(H,13,14)
InChIKeyHEFHWELLZXBFJW-UHFFFAOYSA-N
XLogP2.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.06
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117468195
2-[4-(difluoromethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid
CID 117409616
2-(2-fluoro-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117305117
2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid
CID 117398867
4-bromo-5-fluoro-2-methoxyphenol;formaldehyde
CID 174569223
2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid
CID 175668604
2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid
CID 63705069
4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117488968
benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857238
2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid
CID 83223781
2-(6-bromo-2-fluoro-4-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid
CID 117475580
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid?
The IUPAC name of 2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid (CID 105426098) is 2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid?
The canonical SMILES for 2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid is COc1cc(C(F)C(=O)O)c(Br)cc1O.
What is the InChIKey of 2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid?
The InChIKey is HEFHWELLZXBFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO4/c1-15-7-2-4(8(11)9(13)14)5(10)3-6(7)12/h2-3,8,12H,1H3,(H,13,14).
What are the key properties of 2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid?
2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid has a molecular weight of 279.06 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid is sourced from PubChem (CID 105426098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).