3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one

C18H25F2NO — CID 137469880

IUPAC3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one
SMILESC=C(/C=C\C=C/C)[C@@H]1C=CCCN1C(=O)C(C)(C)C(C)(F)F
InChIInChI=1S/C18H25F2NO/c1-6-7-8-11-14(2)15-12-9-10-13-21(15)16(22)17(3,4)18(5,19)20/h6-9,11-12,15H,2,10,13H2,1,3-5H3/b7-6-,11-8-/t15-/m0/s1
InChIKeyGYZOBBNANZZAAM-BXDGQQCYSA-N
MW309.40 g/mol
LogP4.51
Rot. Bonds5

About 3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one

3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one (PubChem CID 137469880) has the molecular formula C18H25F2NO and a molecular weight of 309.40 g/mol. Its IUPAC name is 3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one
PubChem CID137469880
Molecular FormulaC18H25F2NO
Molecular Weight309.40 g/mol
Exact Mass309.19
IUPAC Name3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one
SMILESC=C(/C=C\C=C/C)[C@@H]1C=CCCN1C(=O)C(C)(C)C(C)(F)F
InChIInChI=1S/C18H25F2NO/c1-6-7-8-11-14(2)15-12-9-10-13-21(15)16(22)17(3,4)18(5,19)20/h6-9,11-12,15H,2,10,13H2,1,3-5H3/b7-6-,11-8-/t15-/m0/s1
InChIKeyGYZOBBNANZZAAM-BXDGQQCYSA-N
XLogP4.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 162571236
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CID 168075909
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CID 168075944
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CID 143041826
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CID 143157783
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CID 153217477
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CID 137469836
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CID 137469842
CID 137469842

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one?
The IUPAC name of 3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one (CID 137469880) is 3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one is C=C(/C=C\C=C/C)[C@@H]1C=CCCN1C(=O)C(C)(C)C(C)(F)F.
What is the InChIKey of 3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one?
The InChIKey is GYZOBBNANZZAAM-BXDGQQCYSA-N. The full InChI is InChI=1S/C18H25F2NO/c1-6-7-8-11-14(2)15-12-9-10-13-21(15)16(22)17(3,4)18(5,19)20/h6-9,11-12,15H,2,10,13H2,1,3-5H3/b7-6-,11-8-/t15-/m0/s1.
What are the key properties of 3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one?
3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one has a molecular weight of 309.40 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 137469880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).