2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid

C14H10BrFO3 — CID 83233799

IUPAC2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccccc1COc1ccc(F)c(Br)c1
InChIInChI=1S/C14H10BrFO3/c15-12-7-10(5-6-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeySRCYLARYYUVCFV-UHFFFAOYSA-N
MW325.13 g/mol
LogP3.87
Rot. Bonds4

About 2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid

2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid (PubChem CID 83233799) has the molecular formula C14H10BrFO3 and a molecular weight of 325.13 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid
PubChem CID83233799
Molecular FormulaC14H10BrFO3
Molecular Weight325.13 g/mol
Exact Mass323.98
IUPAC Name2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccccc1COc1ccc(F)c(Br)c1
InChIInChI=1S/C14H10BrFO3/c15-12-7-10(5-6-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeySRCYLARYYUVCFV-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-[(2-bromophenyl)methoxy]-1-fluorobenzene
CID 83232064
3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid
CID 83232551
4-[(2-fluorophenyl)methoxy]-2-hydroxybenzoic acid
CID 91682681
2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid
CID 22687325
3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid
CID 83231309
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
2-(3-bromo-4-fluorophenoxy)acetic acid
CID 83231542
2-[(4-chloro-3-ethylphenoxy)methyl]benzoic acid
CID 43473200
3-[(4-bromo-3-fluorophenoxy)methyl]-4-fluorobenzoic acid
CID 65202713
2-[2-[(3,4-difluorophenoxy)methyl]phenyl]acetic acid
CID 115460701
2-bromo-4-[(5-bromo-2-fluorophenyl)methoxy]-1-fluorobenzene
CID 83233544

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid?
The IUPAC name of 2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid (CID 83233799) is 2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid?
The canonical SMILES for 2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid is O=C(O)c1ccccc1COc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid?
The InChIKey is SRCYLARYYUVCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO3/c15-12-7-10(5-6-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid?
2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid has a molecular weight of 325.13 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid is sourced from PubChem (CID 83233799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).