2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid

C16H13BrF2O2 — CID 60794207

IUPAC2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)Cc1cccc(F)c1F
InChIInChI=1S/C16H13BrF2O2/c17-13-6-4-10(5-7-13)8-12(16(20)21)9-11-2-1-3-14(18)15(11)19/h1-7,12H,8-9H2,(H,20,21)
InChIKeyOHSWPYVWTDCWNK-UHFFFAOYSA-N
MW355.18 g/mol
LogP4.21
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid

2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid (PubChem CID 60794207) has the molecular formula C16H13BrF2O2 and a molecular weight of 355.18 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid
PubChem CID60794207
Molecular FormulaC16H13BrF2O2
Molecular Weight355.18 g/mol
Exact Mass354.01
IUPAC Name2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)Cc1cccc(F)c1F
InChIInChI=1S/C16H13BrF2O2/c17-13-6-4-10(5-7-13)8-12(16(20)21)9-11-2-1-3-14(18)15(11)19/h1-7,12H,8-9H2,(H,20,21)
InChIKeyOHSWPYVWTDCWNK-UHFFFAOYSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-bromophenyl)methyl]-3-(3-chloro-2-fluorophenyl)propanoic acid
CID 102856630
2-(4-bromophenyl)-3-(2,3-difluorophenyl)propanoic acid
CID 79440089
2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid
CID 114851068
4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid
CID 104680993
2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 60793199
2-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481
2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 114930793
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673442
2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid
CID 79418227
2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid
CID 104800586
2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83135397

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid (CID 60794207) is 2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid is O=C(O)C(Cc1ccc(Br)cc1)Cc1cccc(F)c1F.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid?
The InChIKey is OHSWPYVWTDCWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2O2/c17-13-6-4-10(5-7-13)8-12(16(20)21)9-11-2-1-3-14(18)15(11)19/h1-7,12H,8-9H2,(H,20,21).
What are the key properties of 2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid?
2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid has a molecular weight of 355.18 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid is sourced from PubChem (CID 60794207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).