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

C17H16BrFO2 — CID 79698980

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(Cc2cc(F)cc(Br)c2)C(=O)O)c1
InChIInChI=1S/C17H16BrFO2/c1-11-3-2-4-12(5-11)6-14(17(20)21)7-13-8-15(18)10-16(19)9-13/h2-5,8-10,14H,6-7H2,1H3,(H,20,21)
InChIKeyIPAODPVZNXZDOB-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.38
Rot. Bonds5

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

2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 79698980) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID79698980
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(Cc2cc(F)cc(Br)c2)C(=O)O)c1
InChIInChI=1S/C17H16BrFO2/c1-11-3-2-4-12(5-11)6-14(17(20)21)7-13-8-15(18)10-16(19)9-13/h2-5,8-10,14H,6-7H2,1H3,(H,20,21)
InChIKeyIPAODPVZNXZDOB-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-[(3-methylphenyl)methyl]-3-(5-methyl-3-pyridinyl)propanoic acid
CID 102877599
2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133
2-[(3-methylphenyl)methyl]pentanedioic acid
CID 112511845
2-(3-bromophenyl)acetic acid;2-(3-fluorophenyl)acetic acid;2-(3-methylphenyl)acetic acid
CID 159192805
2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418956
3-(3-bromo-5-fluorophenyl)-2-(2-methylphenyl)propanoic acid
CID 79701593
2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
CID 105404757
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
(4R)-2-[(3-methylphenyl)methyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70070826
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid
CID 79418071

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid (CID 79698980) is 2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(Cc2cc(F)cc(Br)c2)C(=O)O)c1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is IPAODPVZNXZDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2/c1-11-3-2-4-12(5-11)6-14(17(20)21)7-13-8-15(18)10-16(19)9-13/h2-5,8-10,14H,6-7H2,1H3,(H,20,21).
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid?
2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-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-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 79698980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).