1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one

C12H18F3NO — CID 121450240

IUPAC1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one
SMILESCC(C)(C)C1=CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO/c1-11(2,3)9-4-6-16(7-5-9)10(17)8-12(13,14)15/h4H,5-8H2,1-3H3
InChIKeyAZORWNDEOSCYAI-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.14
Rot. Bonds1

About 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one

1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one (PubChem CID 121450240) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one
PubChem CID121450240
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one
SMILESCC(C)(C)C1=CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO/c1-11(2,3)9-4-6-16(7-5-9)10(17)8-12(13,14)15/h4H,5-8H2,1-3H3
InChIKeyAZORWNDEOSCYAI-UHFFFAOYSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.14
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

3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 121451628
3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 138702067
4-tert-butyl-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 115774578
4-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methoxybutan-1-one
CID 103156825
2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489735
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone
CID 114460026
6-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylhexan-1-one
CID 114459953
3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489807
2-(3-aminopyrazol-1-yl)-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 114459662
3-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 114409499
4-tert-butyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 115774734
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclobutylmethanone
CID 130310982

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one (CID 121450240) is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one is CC(C)(C)C1=CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one?
The InChIKey is AZORWNDEOSCYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-11(2,3)9-4-6-16(7-5-9)10(17)8-12(13,14)15/h4H,5-8H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one?
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one has a molecular weight of 249.28 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 121450240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).