2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid

C17H16ClFO2 — CID 115983256

IUPAC2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid
SMILESCCC(Cc1cccc(F)c1Cl)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H16ClFO2/c1-2-17(16(20)21,13-8-4-3-5-9-13)11-12-7-6-10-14(19)15(12)18/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyBQISGLLTNNXLEV-UHFFFAOYSA-N
MW306.76 g/mol
LogP4.45
Rot. Bonds5

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

2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid (PubChem CID 115983256) has the molecular formula C17H16ClFO2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid
PubChem CID115983256
Molecular FormulaC17H16ClFO2
Molecular Weight306.76 g/mol
Exact Mass306.08
IUPAC Name2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid
SMILESCCC(Cc1cccc(F)c1Cl)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H16ClFO2/c1-2-17(16(20)21,13-8-4-3-5-9-13)11-12-7-6-10-14(19)15(12)18/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyBQISGLLTNNXLEV-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-3-fluorophenyl)-2-phenylpropan-2-ol
CID 112652939
3-(2-chloro-3-fluorophenyl)-2,2-difluoropropanoic acid
CID 162738183
1-(2-chloro-3-fluorophenyl)-2-phenylpentan-2-ol
CID 115983354
2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974393
1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one
CID 116566201
1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol
CID 112653134
1-(2-chloro-3-fluorophenyl)-2-(4-chlorophenyl)propan-2-ol
CID 112652946
4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal
CID 112653106
3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one
CID 116590457
2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid
CID 83065311
2-ethyl-5,5,5-trifluoro-2-phenylpentanoic acid
CID 79426124
3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112653213

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid?
The IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid (CID 115983256) is 2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid is CCC(Cc1cccc(F)c1Cl)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid?
The InChIKey is BQISGLLTNNXLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO2/c1-2-17(16(20)21,13-8-4-3-5-9-13)11-12-7-6-10-14(19)15(12)18/h3-10H,2,11H2,1H3,(H,20,21).
What are the key properties of 2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid?
2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid has a molecular weight of 306.76 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid is sourced from PubChem (CID 115983256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).