4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile

C13H13F3N2O — CID 23133762

IUPAC4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile
SMILESN#CC1(c2cccc(OC(F)(F)F)c2)CCNCC1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)19-11-3-1-2-10(8-11)12(9-17)4-6-18-7-5-12/h1-3,8,18H,4-7H2
InChIKeyDATNZNTVMLSUKW-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.73
Rot. Bonds2

About 4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile

4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile (PubChem CID 23133762) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile
PubChem CID23133762
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile
SMILESN#CC1(c2cccc(OC(F)(F)F)c2)CCNCC1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)19-11-3-1-2-10(8-11)12(9-17)4-6-18-7-5-12/h1-3,8,18H,4-7H2
InChIKeyDATNZNTVMLSUKW-UHFFFAOYSA-N
XLogP2.73
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile?
The IUPAC name of 4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile (CID 23133762) is 4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile is N#CC1(c2cccc(OC(F)(F)F)c2)CCNCC1.
What is the InChIKey of 4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile?
The InChIKey is DATNZNTVMLSUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)19-11-3-1-2-10(8-11)12(9-17)4-6-18-7-5-12/h1-3,8,18H,4-7H2.
What are the key properties of 4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile?
4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile has a molecular weight of 270.25 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile is sourced from PubChem (CID 23133762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).