2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid

C16H12F4O2 — CID 176514359

IUPAC2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(-c2cccc(C(F)(F)F)c2F)c1
InChIInChI=1S/C16H12F4O2/c1-9(15(21)22)10-4-2-5-11(8-10)12-6-3-7-13(14(12)17)16(18,19)20/h2-9H,1H3,(H,21,22)
InChIKeyGPCCWHWEAQLHDS-UHFFFAOYSA-N
MW312.26 g/mol
LogP4.70
Rot. Bonds3

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

2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 176514359) has the molecular formula C16H12F4O2 and a molecular weight of 312.26 g/mol. Its IUPAC name is 2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID176514359
Molecular FormulaC16H12F4O2
Molecular Weight312.26 g/mol
Exact Mass312.08
IUPAC Name2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(-c2cccc(C(F)(F)F)c2F)c1
InChIInChI=1S/C16H12F4O2/c1-9(15(21)22)10-4-2-5-11(8-10)12-6-3-7-13(14(12)17)16(18,19)20/h2-9H,1H3,(H,21,22)
InChIKeyGPCCWHWEAQLHDS-UHFFFAOYSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 176514359) is 2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid is CC(C(=O)O)c1cccc(-c2cccc(C(F)(F)F)c2F)c1.
What is the InChIKey of 2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is GPCCWHWEAQLHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O2/c1-9(15(21)22)10-4-2-5-11(8-10)12-6-3-7-13(14(12)17)16(18,19)20/h2-9H,1H3,(H,21,22).
What are the key properties of 2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid?
2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 312.26 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 176514359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).