1-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine

C13H18F3N — CID 91802982

IUPAC1-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine
SMILESCN1CCC(C2C=CCC=C2C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N/c1-17-8-6-10(7-9-17)11-4-2-3-5-12(11)13(14,15)16/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyKBKIUEKWECSYOK-UHFFFAOYSA-N
MW245.29 g/mol
LogP3.39
Rot. Bonds1

About 1-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine

1-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine (PubChem CID 91802982) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is 1-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine.

Molecular Properties

Compound Name1-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine
PubChem CID91802982
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name1-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine
SMILESCN1CCC(C2C=CCC=C2C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N/c1-17-8-6-10(7-9-17)11-4-2-3-5-12(11)13(14,15)16/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyKBKIUEKWECSYOK-UHFFFAOYSA-N
XLogP3.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine?
The IUPAC name of 1-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine (CID 91802982) is 1-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine.
What is the SMILES notation for 1-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine?
The canonical SMILES for 1-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine is CN1CCC(C2C=CCC=C2C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine?
The InChIKey is KBKIUEKWECSYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N/c1-17-8-6-10(7-9-17)11-4-2-3-5-12(11)13(14,15)16/h2,4-5,10-11H,3,6-9H2,1H3.
What are the key properties of 1-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine?
1-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine has a molecular weight of 245.29 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine is sourced from PubChem (CID 91802982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).