2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid

C16H13BrF2O2 — CID 105404757

IUPAC2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(F)cc(F)c1)Cc1ccccc1Br
InChIInChI=1S/C16H13BrF2O2/c17-15-4-2-1-3-11(15)8-12(16(20)21)5-10-6-13(18)9-14(19)7-10/h1-4,6-7,9,12H,5,8H2,(H,20,21)
InChIKeyCGRVRODAWGTNRC-UHFFFAOYSA-N
MW355.18 g/mol
LogP4.21
Rot. Bonds5

About 2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid

2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid (PubChem CID 105404757) has the molecular formula C16H13BrF2O2 and a molecular weight of 355.18 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
PubChem CID105404757
Molecular FormulaC16H13BrF2O2
Molecular Weight355.18 g/mol
Exact Mass354.01
IUPAC Name2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(F)cc(F)c1)Cc1ccccc1Br
InChIInChI=1S/C16H13BrF2O2/c17-15-4-2-1-3-11(15)8-12(16(20)21)5-10-6-13(18)9-14(19)7-10/h1-4,6-7,9,12H,5,8H2,(H,20,21)
InChIKeyCGRVRODAWGTNRC-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-[(2-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793090
2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793232
2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride
CID 67084816
2-[(2-bromophenyl)methyl]-4-methylhexanoic acid
CID 63401905
2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 55040758
2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 60793199
2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60794341
2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid
CID 60793370
2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
CID 103984138
2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid
CID 79698980
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
(Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid
CID 106439362

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid (CID 105404757) is 2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid is O=C(O)C(Cc1cc(F)cc(F)c1)Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid?
The InChIKey is CGRVRODAWGTNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2O2/c17-15-4-2-1-3-11(15)8-12(16(20)21)5-10-6-13(18)9-14(19)7-10/h1-4,6-7,9,12H,5,8H2,(H,20,21).
What are the key properties of 2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid?
2-[(2-bromophenyl)methyl]-3-(3,5-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-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid is sourced from PubChem (CID 105404757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).