1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile

C16H17F3N2O — CID 155731325

IUPAC1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile
SMILESCC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C=O)CC1
InChIInChI=1S/C16H17F3N2O/c1-12(13-2-4-14(5-3-13)16(17,18)19)15(10-20)6-8-21(11-22)9-7-15/h2-5,11-12H,6-9H2,1H3
InChIKeyKLDHHBVILZEJOL-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.57
Rot. Bonds3

About 1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile

1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile (PubChem CID 155731325) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile
PubChem CID155731325
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile
SMILESCC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C=O)CC1
InChIInChI=1S/C16H17F3N2O/c1-12(13-2-4-14(5-3-13)16(17,18)19)15(10-20)6-8-21(11-22)9-7-15/h2-5,11-12H,6-9H2,1H3
InChIKeyKLDHHBVILZEJOL-UHFFFAOYSA-N
XLogP3.57
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile?
The IUPAC name of 1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile (CID 155731325) is 1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile is CC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C=O)CC1.
What is the InChIKey of 1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile?
The InChIKey is KLDHHBVILZEJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-12(13-2-4-14(5-3-13)16(17,18)19)15(10-20)6-8-21(11-22)9-7-15/h2-5,11-12H,6-9H2,1H3.
What are the key properties of 1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile?
1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile has a molecular weight of 310.32 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile is sourced from PubChem (CID 155731325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).