4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile

C13H13F3N2 — CID 18542982

IUPAC4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2/c14-13(15,16)11-8-10(9-17)4-5-12(11)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7H2
InChIKeyYVGSMEDVTMOQGM-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.57
Rot. Bonds1

About 4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile

4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile (PubChem CID 18542982) has the molecular formula C13H13F3N2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile
PubChem CID18542982
Molecular FormulaC13H13F3N2
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2/c14-13(15,16)11-8-10(9-17)4-5-12(11)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7H2
InChIKeyYVGSMEDVTMOQGM-UHFFFAOYSA-N
XLogP3.57
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile (CID 18542982) is 4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile?
The InChIKey is YVGSMEDVTMOQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2/c14-13(15,16)11-8-10(9-17)4-5-12(11)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7H2.
What are the key properties of 4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile?
4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile has a molecular weight of 254.25 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-yl-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 18542982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).