3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid

C16H13Cl2FO2 — CID 67454328

IUPAC3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(-c2cc(Cl)cc(Cl)c2)c(F)c1)C(=O)O
InChIInChI=1S/C16H13Cl2FO2/c1-9(16(20)21)4-10-2-3-14(15(19)5-10)11-6-12(17)8-13(18)7-11/h2-3,5-9H,4H2,1H3,(H,20,21)
InChIKeySTRSVHXAZKWXNE-UHFFFAOYSA-N
MW327.18 g/mol
LogP5.06
Rot. Bonds4

About 3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid

3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid (PubChem CID 67454328) has the molecular formula C16H13Cl2FO2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid
PubChem CID67454328
Molecular FormulaC16H13Cl2FO2
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(-c2cc(Cl)cc(Cl)c2)c(F)c1)C(=O)O
InChIInChI=1S/C16H13Cl2FO2/c1-9(16(20)21)4-10-2-3-14(15(19)5-10)11-6-12(17)8-13(18)7-11/h2-3,5-9H,4H2,1H3,(H,20,21)
InChIKeySTRSVHXAZKWXNE-UHFFFAOYSA-N
XLogP5.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.18
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid (CID 67454328) is 3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid is CC(Cc1ccc(-c2cc(Cl)cc(Cl)c2)c(F)c1)C(=O)O.
What is the InChIKey of 3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is STRSVHXAZKWXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FO2/c1-9(16(20)21)4-10-2-3-14(15(19)5-10)11-6-12(17)8-13(18)7-11/h2-3,5-9H,4H2,1H3,(H,20,21).
What are the key properties of 3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid?
3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 327.18 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dichlorophenyl)-3-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 67454328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).