2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid

C12H12F4O2 — CID 162153300

IUPAC2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H12F4O2/c1-2-3-9(11(17)18)8-5-4-7(13)6-10(8)12(14,15)16/h4-6,9H,2-3H2,1H3,(H,17,18)
InChIKeyZLMOARLCULTSGD-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.81
Rot. Bonds4

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

2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 162153300) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is 2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID162153300
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Name2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H12F4O2/c1-2-3-9(11(17)18)8-5-4-7(13)6-10(8)12(14,15)16/h4-6,9H,2-3H2,1H3,(H,17,18)
InChIKeyZLMOARLCULTSGD-UHFFFAOYSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid (CID 162153300) is 2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid is CCCC(C(=O)O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is ZLMOARLCULTSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O2/c1-2-3-9(11(17)18)8-5-4-7(13)6-10(8)12(14,15)16/h4-6,9H,2-3H2,1H3,(H,17,18).
What are the key properties of 2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid?
2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 264.22 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 162153300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).