6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile

C13H13ClF3N3 — CID 176574519

IUPAC6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(N2CCC(CC(F)(F)F)CC2)cc(Cl)n1
InChIInChI=1S/C13H13ClF3N3/c14-12-6-11(5-10(8-18)19-12)20-3-1-9(2-4-20)7-13(15,16)17/h5-6,9H,1-4,7H2
InChIKeyZQSJTXOFLMBIRS-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.78
Rot. Bonds2

About 6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile

6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile (PubChem CID 176574519) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is 6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile
PubChem CID176574519
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(N2CCC(CC(F)(F)F)CC2)cc(Cl)n1
InChIInChI=1S/C13H13ClF3N3/c14-12-6-11(5-10(8-18)19-12)20-3-1-9(2-4-20)7-13(15,16)17/h5-6,9H,1-4,7H2
InChIKeyZQSJTXOFLMBIRS-UHFFFAOYSA-N
XLogP3.78
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile (CID 176574519) is 6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile is N#Cc1cc(N2CCC(CC(F)(F)F)CC2)cc(Cl)n1.
What is the InChIKey of 6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is ZQSJTXOFLMBIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c14-12-6-11(5-10(8-18)19-12)20-3-1-9(2-4-20)7-13(15,16)17/h5-6,9H,1-4,7H2.
What are the key properties of 6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile?
6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 303.72 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 176574519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).