4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

C14H22F3NO — CID 134375484

IUPAC4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCCCC(C)C1=CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C14H22F3NO/c1-3-4-11(2)12-6-9-18(10-7-12)13(19)5-8-14(15,16)17/h6,11H,3-5,7-10H2,1-2H3
InChIKeyVOQHPTAJGHTQAT-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.92
Rot. Bonds5

About 4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (PubChem CID 134375484) has the molecular formula C14H22F3NO and a molecular weight of 277.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
PubChem CID134375484
Molecular FormulaC14H22F3NO
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCCCC(C)C1=CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C14H22F3NO/c1-3-4-11(2)12-6-9-18(10-7-12)13(19)5-8-14(15,16)17/h6,11H,3-5,7-10H2,1-2H3
InChIKeyVOQHPTAJGHTQAT-UHFFFAOYSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,3-Trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one
CID 12828115
N-methyl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]acetamide
CID 3110817
Cyclohex-3-en-1-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 45800434
2-[(1R)-cyclopent-2-en-1-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)acetamide
CID 97864631
cyclopenten-1-yl-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methanone
CID 129349149
(Z)-N,N-dibutyl-3-cyclohexyl-2-(trifluoromethyl)prop-2-enamide
CID 11024099
3,3,3-Trifluoro-1-(5-propan-2-yl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one
CID 58691714
3,3,3-Trifluoro-1-(5-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl)propan-1-one
CID 71221243
1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one
CID 121446376
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one
CID 121450225
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one
CID 121450240
3-[(5S)-3,5-difluorocyclohex-3-en-1-yl]-N-[(1S)-4-methylcyclohex-2-en-1-yl]-N-propylpropanamide
CID 122647561

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (CID 134375484) is 4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is CCCC(C)C1=CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The InChIKey is VOQHPTAJGHTQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO/c1-3-4-11(2)12-6-9-18(10-7-12)13(19)5-8-14(15,16)17/h6,11H,3-5,7-10H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one has a molecular weight of 277.33 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is sourced from PubChem (CID 134375484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).