2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid

C17H14F4O2 — CID 11645550

IUPAC2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C17H14F4O2/c1-16(2,15(22)23)12-7-8-13(14(18)9-12)10-3-5-11(6-4-10)17(19,20)21/h3-9H,1-2H3,(H,22,23)
InChIKeyVENPPESRQUOIAN-UHFFFAOYSA-N
MW326.29 g/mol
LogP4.87
Rot. Bonds3

About 2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid

2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 11645550) has the molecular formula C17H14F4O2 and a molecular weight of 326.29 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid
PubChem CID11645550
Molecular FormulaC17H14F4O2
Molecular Weight326.29 g/mol
Exact Mass326.09
IUPAC Name2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C17H14F4O2/c1-16(2,15(22)23)12-7-8-13(14(18)9-12)10-3-5-11(6-4-10)17(19,20)21/h3-9H,1-2H3,(H,22,23)
InChIKeyVENPPESRQUOIAN-UHFFFAOYSA-N
XLogP4.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid (CID 11645550) is 2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is VENPPESRQUOIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4O2/c1-16(2,15(22)23)12-7-8-13(14(18)9-12)10-3-5-11(6-4-10)17(19,20)21/h3-9H,1-2H3,(H,22,23).
What are the key properties of 2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid?
2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 326.29 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 11645550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).