1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile

C15H19F3N2 — CID 123640229

IUPAC1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile
SMILESCCN1CCC(C#N)(C2C=CC=CC2C(F)(F)F)CC1
InChIInChI=1S/C15H19F3N2/c1-2-20-9-7-14(11-19,8-10-20)12-5-3-4-6-13(12)15(16,17)18/h3-6,12-13H,2,7-10H2,1H3
InChIKeyQAENRKNAXBOKDN-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.53
Rot. Bonds2

About 1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile

1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile (PubChem CID 123640229) has the molecular formula C15H19F3N2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile
PubChem CID123640229
Molecular FormulaC15H19F3N2
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile
SMILESCCN1CCC(C#N)(C2C=CC=CC2C(F)(F)F)CC1
InChIInChI=1S/C15H19F3N2/c1-2-20-9-7-14(11-19,8-10-20)12-5-3-4-6-13(12)15(16,17)18/h3-6,12-13H,2,7-10H2,1H3
InChIKeyQAENRKNAXBOKDN-UHFFFAOYSA-N
XLogP3.53
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-8-(trifluoromethyl)-3,4,8,8a-tetrahydro-1H-isoquinoline
CID 89514082
1-Ethyl-4-(4-fluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile
CID 123408904
1-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
CID 124143144
(5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile
CID 130243083
4-(4-Fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperidine
CID 134365605
4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile
CID 143617052
1-Ethyl-4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidine-4-carbonitrile
CID 144192208
1-ethyl-4-[(3Z)-4-(trifluoromethyl)hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile
CID 144192221
ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145394495
ethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
CID 145394873
ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
CID 145395219
1-(3-Aminopropyl)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile
CID 163689233

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile (CID 123640229) is 1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile is CCN1CCC(C#N)(C2C=CC=CC2C(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile?
The InChIKey is QAENRKNAXBOKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2/c1-2-20-9-7-14(11-19,8-10-20)12-5-3-4-6-13(12)15(16,17)18/h3-6,12-13H,2,7-10H2,1H3.
What are the key properties of 1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile?
1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile has a molecular weight of 284.32 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 123640229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).