4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid

C17H16F2O2 — CID 4626385

IUPAC4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid
SMILESCC(CCc1ccc(-c2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C17H16F2O2/c1-11(17(20)21)2-3-12-4-6-13(7-5-12)15-9-8-14(18)10-16(15)19/h4-11H,2-3H2,1H3,(H,20,21)
InChIKeyXCNUUGZUFAVLRV-UHFFFAOYSA-N
MW290.31 g/mol
LogP4.29
Rot. Bonds5

About 4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid

4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid (PubChem CID 4626385) has the molecular formula C17H16F2O2 and a molecular weight of 290.31 g/mol. Its IUPAC name is 4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid
PubChem CID4626385
Molecular FormulaC17H16F2O2
Molecular Weight290.31 g/mol
Exact Mass290.11
IUPAC Name4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid
SMILESCC(CCc1ccc(-c2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C17H16F2O2/c1-11(17(20)21)2-3-12-4-6-13(7-5-12)15-9-8-14(18)10-16(15)19/h4-11H,2-3H2,1H3,(H,20,21)
InChIKeyXCNUUGZUFAVLRV-UHFFFAOYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid?
The IUPAC name of 4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid (CID 4626385) is 4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid?
The canonical SMILES for 4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid is CC(CCc1ccc(-c2ccc(F)cc2F)cc1)C(=O)O.
What is the InChIKey of 4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid?
The InChIKey is XCNUUGZUFAVLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2/c1-11(17(20)21)2-3-12-4-6-13(7-5-12)15-9-8-14(18)10-16(15)19/h4-11H,2-3H2,1H3,(H,20,21).
What are the key properties of 4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid?
4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid has a molecular weight of 290.31 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid is sourced from PubChem (CID 4626385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).