2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid

C15H11BrF2O2 — CID 105404805

IUPAC2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(F)cc(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrF2O2/c16-11-3-1-10(2-4-11)14(15(19)20)7-9-5-12(17)8-13(18)6-9/h1-6,8,14H,7H2,(H,19,20)
InChIKeyJDKNGRJBNFVAQJ-UHFFFAOYSA-N
MW341.15 g/mol
LogP4.14
Rot. Bonds4

About 2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid

2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid (PubChem CID 105404805) has the molecular formula C15H11BrF2O2 and a molecular weight of 341.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid
PubChem CID105404805
Molecular FormulaC15H11BrF2O2
Molecular Weight341.15 g/mol
Exact Mass339.99
IUPAC Name2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(F)cc(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrF2O2/c16-11-3-1-10(2-4-11)14(15(19)20)7-9-5-12(17)8-13(18)6-9/h1-6,8,14H,7H2,(H,19,20)
InChIKeyJDKNGRJBNFVAQJ-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-bromophenyl)-2-(4-fluorophenyl)propanoic acid
CID 79434042
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2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
2-(4-bromophenyl)-3-(2,3-difluorophenyl)propanoic acid
CID 79440089
3-(3-bromo-5-fluorophenyl)-2-(2-methylphenyl)propanoic acid
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(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
(2R)-3-(4-fluorophenyl)-2-phenylpropanoic acid
CID 795470
2-(4-ethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 82093362
2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid
CID 79440396
3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid
CID 104606821
3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid
CID 20984736
3-(3-fluorophenyl)-2-pyridin-4-ylpropanoic acid
CID 104572700

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid?
The IUPAC name of 2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid (CID 105404805) is 2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid is O=C(O)C(Cc1cc(F)cc(F)c1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid?
The InChIKey is JDKNGRJBNFVAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2O2/c16-11-3-1-10(2-4-11)14(15(19)20)7-9-5-12(17)8-13(18)6-9/h1-6,8,14H,7H2,(H,19,20).
What are the key properties of 2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid?
2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid has a molecular weight of 341.15 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid is sourced from PubChem (CID 105404805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).