[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate

C15H17F4NO2 — CID 174645029

IUPAC[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCNC(Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C15H17F4NO2/c1-9(21)22-12-4-5-20-11(8-12)6-10-2-3-13(14(16)7-10)15(17,18)19/h2-3,7,11-12,20H,4-6,8H2,1H3
InChIKeyNAAAYKYSJYDWPV-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.07
Rot. Bonds3

About [2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate

[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate (PubChem CID 174645029) has the molecular formula C15H17F4NO2 and a molecular weight of 319.30 g/mol. Its IUPAC name is [2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate
PubChem CID174645029
Molecular FormulaC15H17F4NO2
Molecular Weight319.30 g/mol
Exact Mass319.12
IUPAC Name[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCNC(Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C15H17F4NO2/c1-9(21)22-12-4-5-20-11(8-12)6-10-2-3-13(14(16)7-10)15(17,18)19/h2-3,7,11-12,20H,4-6,8H2,1H3
InChIKeyNAAAYKYSJYDWPV-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate?
The IUPAC name of [2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate (CID 174645029) is [2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate.
What is the SMILES notation for [2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate?
The canonical SMILES for [2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate is CC(=O)OC1CCNC(Cc2ccc(C(F)(F)F)c(F)c2)C1.
What is the InChIKey of [2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate?
The InChIKey is NAAAYKYSJYDWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO2/c1-9(21)22-12-4-5-20-11(8-12)6-10-2-3-13(14(16)7-10)15(17,18)19/h2-3,7,11-12,20H,4-6,8H2,1H3.
What are the key properties of [2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate?
[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate has a molecular weight of 319.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate is sourced from PubChem (CID 174645029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).