2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

C15H16F5NO2 — CID 46225338

IUPAC2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCN1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F5NO2/c1-21-7-6-14(16,17)11(8-12(22)23)13(21)9-2-4-10(5-3-9)15(18,19)20/h2-5,11,13H,6-8H2,1H3,(H,22,23)/t11-,13-/m1/s1
InChIKeyXQXJHHHOVMKJQI-DGCLKSJQSA-N
MW337.29 g/mol
LogP3.81
Rot. Bonds3

About 2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (PubChem CID 46225338) has the molecular formula C15H16F5NO2 and a molecular weight of 337.29 g/mol. Its IUPAC name is 2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
PubChem CID46225338
Molecular FormulaC15H16F5NO2
Molecular Weight337.29 g/mol
Exact Mass337.11
IUPAC Name2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCN1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F5NO2/c1-21-7-6-14(16,17)11(8-12(22)23)13(21)9-2-4-10(5-3-9)15(18,19)20/h2-5,11,13H,6-8H2,1H3,(H,22,23)/t11-,13-/m1/s1
InChIKeyXQXJHHHOVMKJQI-DGCLKSJQSA-N
XLogP3.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (CID 46225338) is 2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is CN1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The InChIKey is XQXJHHHOVMKJQI-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H16F5NO2/c1-21-7-6-14(16,17)11(8-12(22)23)13(21)9-2-4-10(5-3-9)15(18,19)20/h2-5,11,13H,6-8H2,1H3,(H,22,23)/t11-,13-/m1/s1.
What are the key properties of 2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid has a molecular weight of 337.29 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-4,4-difluoro-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 46225338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).