4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile

C14H15F3N2O2 — CID 115468045

IUPAC4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCC2(O)CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)11-7-10(8-18)1-2-12(11)21-9-13(20)3-5-19-6-4-13/h1-2,7,19-20H,3-6,9H2
InChIKeyNPUSTYVVVRMVPI-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.07
Rot. Bonds3

About 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile

4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 115468045) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID115468045
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCC2(O)CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)11-7-10(8-18)1-2-12(11)21-9-13(20)3-5-19-6-4-13/h1-2,7,19-20H,3-6,9H2
InChIKeyNPUSTYVVVRMVPI-UHFFFAOYSA-N
XLogP2.07
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile (CID 115468045) is 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(OCC2(O)CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is NPUSTYVVVRMVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c15-14(16,17)11-7-10(8-18)1-2-12(11)21-9-13(20)3-5-19-6-4-13/h1-2,7,19-20H,3-6,9H2.
What are the key properties of 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile?
4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 300.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115468045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).