4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile

C15H17F3N2O — CID 62348975

IUPAC4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCC2CCCCN2)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)14-9-13(5-4-11(14)10-19)21-8-6-12-3-1-2-7-20-12/h4-5,9,12,20H,1-3,6-8H2
InChIKeyHNCRUXIMDPDTNA-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.49
Rot. Bonds4

About 4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile

4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 62348975) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID62348975
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCC2CCCCN2)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)14-9-13(5-4-11(14)10-19)21-8-6-12-3-1-2-7-20-12/h4-5,9,12,20H,1-3,6-8H2
InChIKeyHNCRUXIMDPDTNA-UHFFFAOYSA-N
XLogP3.49
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(piperidin-2-ylmethoxy)-2-(trifluoromethyl)benzonitrile
CID 62349150
4-[2-[(2R)-piperidin-2-yl]ethoxy]benzonitrile
CID 21309815
2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine
CID 43150630
4-(2-piperidin-2-ylethoxy)pyridine-2-carbonitrile
CID 62925745
4-methoxy-2-(2-piperidin-2-ylethoxy)benzonitrile
CID 81305377
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
(2S)-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]piperidine
CID 69002528
4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 61104600
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
2-bromo-4-(piperidin-2-ylmethoxy)benzonitrile
CID 107281541

Frequently Asked Questions

What is the IUPAC name of 4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile (CID 62348975) is 4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(OCCC2CCCCN2)cc1C(F)(F)F.
What is the InChIKey of 4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is HNCRUXIMDPDTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c16-15(17,18)14-9-13(5-4-11(14)10-19)21-8-6-12-3-1-2-7-20-12/h4-5,9,12,20H,1-3,6-8H2.
What are the key properties of 4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile?
4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 62348975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).