2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid

C16H14BrFO2 — CID 60793199

IUPAC2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Cc1ccc(Br)cc1F
InChIInChI=1S/C16H14BrFO2/c17-14-7-6-12(15(18)10-14)9-13(16(19)20)8-11-4-2-1-3-5-11/h1-7,10,13H,8-9H2,(H,19,20)
InChIKeyXNKTWULNBZIYAS-UHFFFAOYSA-N
MW337.19 g/mol
LogP4.07
Rot. Bonds5

About 2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid

2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid (PubChem CID 60793199) has the molecular formula C16H14BrFO2 and a molecular weight of 337.19 g/mol. Its IUPAC name is 2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
PubChem CID60793199
Molecular FormulaC16H14BrFO2
Molecular Weight337.19 g/mol
Exact Mass336.02
IUPAC Name2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Cc1ccc(Br)cc1F
InChIInChI=1S/C16H14BrFO2/c17-14-7-6-12(15(18)10-14)9-13(16(19)20)8-11-4-2-1-3-5-11/h1-7,10,13H,8-9H2,(H,19,20)
InChIKeyXNKTWULNBZIYAS-UHFFFAOYSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid
CID 114851068
2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid
CID 60794207
3-(4-bromo-2-fluorophenyl)-2-(2-bromophenyl)propanoic acid
CID 79438919
4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008051
2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide
CID 161208780
2-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481
1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-amine
CID 55095032
2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
CID 105404757
2-[(4-bromophenyl)methyl]-3-(3-chloro-2-fluorophenyl)propanoic acid
CID 102856630
2-bromo-3-(4-bromo-2-fluorophenyl)propanamide
CID 104513020
(4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide
CID 11114149
2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid?
The IUPAC name of 2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid (CID 60793199) is 2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid?
The canonical SMILES for 2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid is O=C(O)C(Cc1ccccc1)Cc1ccc(Br)cc1F.
What is the InChIKey of 2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid?
The InChIKey is XNKTWULNBZIYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO2/c17-14-7-6-12(15(18)10-14)9-13(16(19)20)8-11-4-2-1-3-5-11/h1-7,10,13H,8-9H2,(H,19,20).
What are the key properties of 2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid?
2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid has a molecular weight of 337.19 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid is sourced from PubChem (CID 60793199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).