2-[3-(bromomethyl)-4-fluorophenyl]acetic acid

C9H8BrFO2 — CID 99769915

IUPAC2-[3-(bromomethyl)-4-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(F)c(CBr)c1
InChIInChI=1S/C9H8BrFO2/c10-5-7-3-6(4-9(12)13)1-2-8(7)11/h1-3H,4-5H2,(H,12,13)
InChIKeyMELJFVYJCDTAJK-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.35
Rot. Bonds3

About 2-[3-(bromomethyl)-4-fluorophenyl]acetic acid

2-[3-(bromomethyl)-4-fluorophenyl]acetic acid (PubChem CID 99769915) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-4-fluorophenyl]acetic acid
PubChem CID99769915
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Name2-[3-(bromomethyl)-4-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(F)c(CBr)c1
InChIInChI=1S/C9H8BrFO2/c10-5-7-3-6(4-9(12)13)1-2-8(7)11/h1-3H,4-5H2,(H,12,13)
InChIKeyMELJFVYJCDTAJK-UHFFFAOYSA-N
XLogP2.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-3-isocyanophenyl)acetic acid
CID 58834662
2-(4-fluoro-3-pyridin-4-ylphenyl)acetic acid
CID 46315783
2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884238
2-(3-bromo-4-chloro-5-fluorophenyl)acetic acid
CID 83902718
2-[3-(2,3-difluorophenyl)-4-fluorophenyl]acetic acid
CID 134630574
2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid
CID 166841013
1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one
CID 134616347
2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]acetic acid
CID 91883083
2-[4-[(3-bromo-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64929573
3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid
CID 176905219
1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one
CID 134616896
2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 55246136

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-(bromomethyl)-4-fluorophenyl]acetic acid (CID 99769915) is 2-[3-(bromomethyl)-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-(bromomethyl)-4-fluorophenyl]acetic acid is O=C(O)Cc1ccc(F)c(CBr)c1.
What is the InChIKey of 2-[3-(bromomethyl)-4-fluorophenyl]acetic acid?
The InChIKey is MELJFVYJCDTAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c10-5-7-3-6(4-9(12)13)1-2-8(7)11/h1-3H,4-5H2,(H,12,13).
What are the key properties of 2-[3-(bromomethyl)-4-fluorophenyl]acetic acid?
2-[3-(bromomethyl)-4-fluorophenyl]acetic acid has a molecular weight of 247.06 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-4-fluorophenyl]acetic acid is sourced from PubChem (CID 99769915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).