2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid

C17H16BrFO2 — CID 60794341

IUPAC2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(Cc2cc(F)ccc2Br)C(=O)O)cc1
InChIInChI=1S/C17H16BrFO2/c1-11-2-4-12(5-3-11)8-14(17(20)21)9-13-10-15(19)6-7-16(13)18/h2-7,10,14H,8-9H2,1H3,(H,20,21)
InChIKeyCOSDOQWVRBGBKB-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.38
Rot. Bonds5

About 2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid

2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid (PubChem CID 60794341) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
PubChem CID60794341
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(Cc2cc(F)ccc2Br)C(=O)O)cc1
InChIInChI=1S/C17H16BrFO2/c1-11-2-4-12(5-3-11)8-14(17(20)21)9-13-10-15(19)6-7-16(13)18/h2-7,10,14H,8-9H2,1H3,(H,20,21)
InChIKeyCOSDOQWVRBGBKB-UHFFFAOYSA-N
XLogP4.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 54.38
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-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481
3-(2-bromo-5-fluorophenyl)-2-fluoropropanoic acid
CID 130820076
2-(2-bromo-5-fluorophenyl)-1-(4-methylphenyl)ethanol
CID 62608724
2-[(5-fluoro-2-methylphenyl)methyl]butanoic acid
CID 105372500
2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
CID 105404757
1-(2-bromo-5-fluorophenyl)-3-(4-fluorophenyl)propan-2-ol
CID 62608381
1-(2-bromo-5-fluorophenyl)-3-phenylpropan-2-ol
CID 62607777
2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
N-(2-bromo-5-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 103753599
2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid
CID 60793370
5-(2-bromo-5-fluorophenyl)-4-methylpentan-2-one
CID 64720945

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid (CID 60794341) is 2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid is Cc1ccc(CC(Cc2cc(F)ccc2Br)C(=O)O)cc1.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid?
The InChIKey is COSDOQWVRBGBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2/c1-11-2-4-12(5-3-11)8-14(17(20)21)9-13-10-15(19)6-7-16(13)18/h2-7,10,14H,8-9H2,1H3,(H,20,21).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid?
2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid has a molecular weight of 351.22 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 60794341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).