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

C17H16ClFO2 — CID 102856635

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1CC(Cc1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C17H16ClFO2/c1-11-5-2-3-6-12(11)9-14(17(20)21)10-13-7-4-8-15(18)16(13)19/h2-8,14H,9-10H2,1H3,(H,20,21)
InChIKeyJIWJIGZAHBTTPG-UHFFFAOYSA-N
MW306.76 g/mol
LogP4.27
Rot. Bonds5

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

2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid (PubChem CID 102856635) has the molecular formula C17H16ClFO2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
PubChem CID102856635
Molecular FormulaC17H16ClFO2
Molecular Weight306.76 g/mol
Exact Mass306.08
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1CC(Cc1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C17H16ClFO2/c1-11-5-2-3-6-12(11)9-14(17(20)21)10-13-7-4-8-15(18)16(13)19/h2-8,14H,9-10H2,1H3,(H,20,21)
InChIKeyJIWJIGZAHBTTPG-UHFFFAOYSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-2-fluorophenyl)-3-(2-methylphenyl)propan-2-ol
CID 82803418
2-[(4-bromophenyl)methyl]-3-(3-chloro-2-fluorophenyl)propanoic acid
CID 102856630
2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 106865391
2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propan-1-amine
CID 102858638
2-[(2-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793090
2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid
CID 79419142
5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid
CID 81113888
1-(3-chloro-2-fluorophenyl)-3-ethylpentan-2-one
CID 82801918
2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 65477849
2-(3-chloro-2-fluorophenyl)-1-(2,3-dimethylphenyl)ethanol
CID 82803178
2-[(2-methylphenyl)methyl]-3-pyridin-2-ylpropanoic acid
CID 79418895

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid (CID 102856635) is 2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1CC(Cc1cccc(Cl)c1F)C(=O)O.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid?
The InChIKey is JIWJIGZAHBTTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO2/c1-11-5-2-3-6-12(11)9-14(17(20)21)10-13-7-4-8-15(18)16(13)19/h2-8,14H,9-10H2,1H3,(H,20,21).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid?
2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid has a molecular weight of 306.76 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 102856635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).