1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one

C17H25F2NO — CID 153217477

IUPAC1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one
SMILESCC(F)(F)C(C)(C)C(=O)N1CCC=C[C@H]1C1=CCCCC1
InChIInChI=1S/C17H25F2NO/c1-16(2,17(3,18)19)15(21)20-12-8-7-11-14(20)13-9-5-4-6-10-13/h7,9,11,14H,4-6,8,10,12H2,1-3H3/t14-/m0/s1
InChIKeyWMZPFGFDOORGLO-AWEZNQCLSA-N
MW297.39 g/mol
LogP4.33
Rot. Bonds3

About 1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one

1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one (PubChem CID 153217477) has the molecular formula C17H25F2NO and a molecular weight of 297.39 g/mol. Its IUPAC name is 1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one
PubChem CID153217477
Molecular FormulaC17H25F2NO
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one
SMILESCC(F)(F)C(C)(C)C(=O)N1CCC=C[C@H]1C1=CCCCC1
InChIInChI=1S/C17H25F2NO/c1-16(2,17(3,18)19)15(21)20-12-8-7-11-14(20)13-9-5-4-6-10-13/h7,9,11,14H,4-6,8,10,12H2,1-3H3/t14-/m0/s1
InChIKeyWMZPFGFDOORGLO-AWEZNQCLSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 54.33
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

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CID 137469880
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CID 145332364
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CID 145332365
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CID 14223619
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CID 11771444
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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one (CID 153217477) is 1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one is CC(F)(F)C(C)(C)C(=O)N1CCC=C[C@H]1C1=CCCCC1.
What is the InChIKey of 1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one?
The InChIKey is WMZPFGFDOORGLO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25F2NO/c1-16(2,17(3,18)19)15(21)20-12-8-7-11-14(20)13-9-5-4-6-10-13/h7,9,11,14H,4-6,8,10,12H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one?
1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one has a molecular weight of 297.39 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one is sourced from PubChem (CID 153217477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).