1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile

C13H16F4N2 — CID 162546803

IUPAC1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile
SMILESN#CC1C(F)CC(C(F)(F)F)CN1C1C=CCCC1
InChIInChI=1S/C13H16F4N2/c14-11-6-9(13(15,16)17)8-19(12(11)7-18)10-4-2-1-3-5-10/h2,4,9-12H,1,3,5-6,8H2
InChIKeyACPFRRMIXICVDH-UHFFFAOYSA-N
MW276.28 g/mol
LogP3.21
Rot. Bonds1

About 1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile

1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile (PubChem CID 162546803) has the molecular formula C13H16F4N2 and a molecular weight of 276.28 g/mol. Its IUPAC name is 1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile.

Molecular Properties

Compound Name1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile
PubChem CID162546803
Molecular FormulaC13H16F4N2
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile
SMILESN#CC1C(F)CC(C(F)(F)F)CN1C1C=CCCC1
InChIInChI=1S/C13H16F4N2/c14-11-6-9(13(15,16)17)8-19(12(11)7-18)10-4-2-1-3-5-10/h2,4,9-12H,1,3,5-6,8H2
InChIKeyACPFRRMIXICVDH-UHFFFAOYSA-N
XLogP3.21
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile?
The IUPAC name of 1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile (CID 162546803) is 1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile.
What is the SMILES notation for 1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile?
The canonical SMILES for 1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile is N#CC1C(F)CC(C(F)(F)F)CN1C1C=CCCC1.
What is the InChIKey of 1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile?
The InChIKey is ACPFRRMIXICVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2/c14-11-6-9(13(15,16)17)8-19(12(11)7-18)10-4-2-1-3-5-10/h2,4,9-12H,1,3,5-6,8H2.
What are the key properties of 1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile?
1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile has a molecular weight of 276.28 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-2-en-1-yl-3-fluoro-5-(trifluoromethyl)piperidine-2-carbonitrile is sourced from PubChem (CID 162546803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).