3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid

C16H13ClF2O2 — CID 123989589

IUPAC3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C16H13ClF2O2/c1-9(16(20)21)15(10-2-4-12(17)5-3-10)11-6-13(18)8-14(19)7-11/h2-9,15H,1H3,(H,20,21)
InChIKeyPQGFJYMTNOPXHQ-UHFFFAOYSA-N
MW310.73 g/mol
LogP4.47
Rot. Bonds4

About 3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid

3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid (PubChem CID 123989589) has the molecular formula C16H13ClF2O2 and a molecular weight of 310.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid
PubChem CID123989589
Molecular FormulaC16H13ClF2O2
Molecular Weight310.73 g/mol
Exact Mass310.06
IUPAC Name3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C16H13ClF2O2/c1-9(16(20)21)15(10-2-4-12(17)5-3-10)11-6-13(18)8-14(19)7-11/h2-9,15H,1H3,(H,20,21)
InChIKeyPQGFJYMTNOPXHQ-UHFFFAOYSA-N
XLogP4.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-
CID 16197
Bis(4-chlorophenyl)acetic acid
CID 6730
3,3,3-Tris(4-chlorophenyl)propanoic acid
CID 75107
beta-(p-Chlorophenyl)propionic acid
CID 123137
3-(4-Chlorophenyl) glutarate
CID 607276
2,2-Dichloro-12-(p-chlorophenyl)-dodecanoic acid
CID 9929731
1-(4-Chlorophenyl)cyclohexanecarboxylic acid
CID 100873
4-(4-Chlorophenyl)butanoic acid
CID 259740
DL-2-(4-chlorophenyl)propanoic acid
CID 102525
7-(4-Chlorophenyl)-7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)heptanoic acid
CID 15616467
2-(4-Chloro-3-fluoro-4''-trifluoromethyl-[1,1';3',1'']terphenyl-5'-yl)-4-methyl-pentanoic acid
CID 59004757
3-[4-[2-(3,5-Dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid
CID 66562392

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid (CID 123989589) is 3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid is CC(C(=O)O)C(c1ccc(Cl)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of 3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid?
The InChIKey is PQGFJYMTNOPXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2O2/c1-9(16(20)21)15(10-2-4-12(17)5-3-10)11-6-13(18)8-14(19)7-11/h2-9,15H,1H3,(H,20,21).
What are the key properties of 3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid?
3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid has a molecular weight of 310.73 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 123989589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).