2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile

C14H13F3N2O — CID 62663598

IUPAC2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCCCC1C=O
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)11-4-5-13(10(7-11)8-18)19-6-2-1-3-12(19)9-20/h4-5,7,9,12H,1-3,6H2
InChIKeyGUOQHFLAAXZRHI-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.13
Rot. Bonds2

About 2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile

2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 62663598) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID62663598
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCCCC1C=O
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)11-4-5-13(10(7-11)8-18)19-6-2-1-3-12(19)9-20/h4-5,7,9,12H,1-3,6H2
InChIKeyGUOQHFLAAXZRHI-UHFFFAOYSA-N
XLogP3.13
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile (CID 62663598) is 2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1N1CCCCC1C=O.
What is the InChIKey of 2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is GUOQHFLAAXZRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c15-14(16,17)11-4-5-13(10(7-11)8-18)19-6-2-1-3-12(19)9-20/h4-5,7,9,12H,1-3,6H2.
What are the key properties of 2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile?
2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 282.27 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 62663598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).