2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid

C14H15F4NO3 — CID 174645138

IUPAC2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC1c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C14H15F4NO3/c15-11-7-9(22-14(16,17)18)4-5-10(11)12-3-1-2-6-19(12)8-13(20)21/h4-5,7,12H,1-3,6,8H2,(H,20,21)
InChIKeyXNEHSYGOAICRNY-UHFFFAOYSA-N
MW321.27 g/mol
LogP3.34
Rot. Bonds4

About 2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid

2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid (PubChem CID 174645138) has the molecular formula C14H15F4NO3 and a molecular weight of 321.27 g/mol. Its IUPAC name is 2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid
PubChem CID174645138
Molecular FormulaC14H15F4NO3
Molecular Weight321.27 g/mol
Exact Mass321.10
IUPAC Name2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC1c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C14H15F4NO3/c15-11-7-9(22-14(16,17)18)4-5-10(11)12-3-1-2-6-19(12)8-13(20)21/h4-5,7,12H,1-3,6,8H2,(H,20,21)
InChIKeyXNEHSYGOAICRNY-UHFFFAOYSA-N
XLogP3.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid (CID 174645138) is 2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCCCC1c1ccc(OC(F)(F)F)cc1F.
What is the InChIKey of 2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid?
The InChIKey is XNEHSYGOAICRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO3/c15-11-7-9(22-14(16,17)18)4-5-10(11)12-3-1-2-6-19(12)8-13(20)21/h4-5,7,12H,1-3,6,8H2,(H,20,21).
What are the key properties of 2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid?
2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid has a molecular weight of 321.27 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 174645138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).