4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile

C14H12F6N2 — CID 86657551

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile
SMILESN#CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCNCC1
InChIInChI=1S/C14H12F6N2/c15-13(16,17)10-5-9(6-11(7-10)14(18,19)20)12(8-21)1-3-22-4-2-12/h5-7,22H,1-4H2
InChIKeyMGXXCONCOGFAGZ-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.87
Rot. Bonds1

About 4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile

4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile (PubChem CID 86657551) has the molecular formula C14H12F6N2 and a molecular weight of 322.25 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile
PubChem CID86657551
Molecular FormulaC14H12F6N2
Molecular Weight322.25 g/mol
Exact Mass322.09
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile
SMILESN#CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCNCC1
InChIInChI=1S/C14H12F6N2/c15-13(16,17)10-5-9(6-11(7-10)14(18,19)20)12(8-21)1-3-22-4-2-12/h5-7,22H,1-4H2
InChIKeyMGXXCONCOGFAGZ-UHFFFAOYSA-N
XLogP3.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile (CID 86657551) is 4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile is N#CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCNCC1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
The InChIKey is MGXXCONCOGFAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N2/c15-13(16,17)10-5-9(6-11(7-10)14(18,19)20)12(8-21)1-3-22-4-2-12/h5-7,22H,1-4H2.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile has a molecular weight of 322.25 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile is sourced from PubChem (CID 86657551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).