4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine

C11H18F3N — CID 162475450

IUPAC4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
SMILESCC(C)(C)C1=CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N/c1-10(2,3)9-4-6-15(7-5-9)8-11(12,13)14/h4H,5-8H2,1-3H3
InChIKeyIKHIKNANYBJGKX-UHFFFAOYSA-N
MW221.27 g/mol
LogP3.23
Rot. Bonds1

About 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine

4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine (PubChem CID 162475450) has the molecular formula C11H18F3N and a molecular weight of 221.27 g/mol. Its IUPAC name is 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
PubChem CID162475450
Molecular FormulaC11H18F3N
Molecular Weight221.27 g/mol
Exact Mass221.14
IUPAC Name4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
SMILESCC(C)(C)C1=CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N/c1-10(2,3)9-4-6-15(7-5-9)8-11(12,13)14/h4H,5-8H2,1-3H3
InChIKeyIKHIKNANYBJGKX-UHFFFAOYSA-N
XLogP3.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-4-tert-butyl-delta3-piperideine
CID 180571
4-methyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]-3,6-dihydro-2H-pyridine
CID 71114234
4-ethyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
CID 91452600
3-fluoro-1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine
CID 117848997
1-[[1-(1,1-difluoroethyl)cyclopropyl]methyl]-4-methyl-3,6-dihydro-2H-pyridine
CID 118500396
1-ethyl-3-fluoro-4-propan-2-yl-3,6-dihydro-2H-pyridine
CID 122642786
5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine
CID 123386403
6-(2,2-Dimethylpropyl)-1,3-dimethyl-3-(2-methylprop-1-enyl)-4-(trifluoromethyl)-2,6-dihydropyridine
CID 123621058
1-(difluoromethyl)-4,5-di(propan-2-yl)-3,6-dihydro-2H-pyridine
CID 140596328
1-[(Z)-5,5,5-trifluoro-4-methylpent-3-enyl]piperidine
CID 140996572
1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydro-2H-pyridine
CID 141918871
3-fluoro-1-methyl-4-propan-2-yl-3,6-dihydro-2H-pyridine
CID 145646345

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine (CID 162475450) is 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine is CC(C)(C)C1=CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is IKHIKNANYBJGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N/c1-10(2,3)9-4-6-15(7-5-9)8-11(12,13)14/h4H,5-8H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine?
4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 221.27 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 162475450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).