1-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one

C17H22F3NO — CID 91237716

IUPAC1-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one
SMILESC=C(C)C(CC1CCCCC1)n1ccc(C(F)(F)F)cc1=O
InChIInChI=1S/C17H22F3NO/c1-12(2)15(10-13-6-4-3-5-7-13)21-9-8-14(11-16(21)22)17(18,19)20/h8-9,11,13,15H,1,3-7,10H2,2H3
InChIKeyPPIVENUQQMRUBJ-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.95
Rot. Bonds4

About 1-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one

1-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one (PubChem CID 91237716) has the molecular formula C17H22F3NO and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one
PubChem CID91237716
Molecular FormulaC17H22F3NO
Molecular Weight313.36 g/mol
Exact Mass313.17
IUPAC Name1-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one
SMILESC=C(C)C(CC1CCCCC1)n1ccc(C(F)(F)F)cc1=O
InChIInChI=1S/C17H22F3NO/c1-12(2)15(10-13-6-4-3-5-7-13)21-9-8-14(11-16(21)22)17(18,19)20/h8-9,11,13,15H,1,3-7,10H2,2H3
InChIKeyPPIVENUQQMRUBJ-UHFFFAOYSA-N
XLogP4.95
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one (CID 91237716) is 1-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one is C=C(C)C(CC1CCCCC1)n1ccc(C(F)(F)F)cc1=O.
What is the InChIKey of 1-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is PPIVENUQQMRUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO/c1-12(2)15(10-13-6-4-3-5-7-13)21-9-8-14(11-16(21)22)17(18,19)20/h8-9,11,13,15H,1,3-7,10H2,2H3.
What are the key properties of 1-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one?
1-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 313.36 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-3-methylbut-3-en-2-yl)-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 91237716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).