4-fluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

C12H20FNO — CID 176665786

IUPAC4-fluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC(C)C1=CCN(C(=O)CCCF)CC1
InChIInChI=1S/C12H20FNO/c1-10(2)11-5-8-14(9-6-11)12(15)4-3-7-13/h5,10H,3-4,6-9H2,1-2H3
InChIKeyPWDKDTALMRDTTG-UHFFFAOYSA-N
MW213.30 g/mol
LogP2.55
Rot. Bonds4

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

4-fluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (PubChem CID 176665786) has the molecular formula C12H20FNO and a molecular weight of 213.30 g/mol. Its IUPAC name is 4-fluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-fluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
PubChem CID176665786
Molecular FormulaC12H20FNO
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC Name4-fluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC(C)C1=CCN(C(=O)CCCF)CC1
InChIInChI=1S/C12H20FNO/c1-10(2)11-5-8-14(9-6-11)12(15)4-3-7-13/h5,10H,3-4,6-9H2,1-2H3
InChIKeyPWDKDTALMRDTTG-UHFFFAOYSA-N
XLogP2.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.55
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

1-(3,6-Dihydropyridin-1(2H)-yl)-2-methylpentan-1-one
CID 602332
3,3,3-Trifluoro-1-[4-methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyridin-1-yl]-2-(trifluoromethyl)propan-1-one
CID 12828115
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
4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 121451616
2,2,2-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 129132997
4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 134370426
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one
CID 134370450
4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 134375484
1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one
CID 142161962
ethane;3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 144802145
ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 144802294

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The IUPAC name of 4-fluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (CID 176665786) is 4-fluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.
What is the SMILES notation for 4-fluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The canonical SMILES for 4-fluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is CC(C)C1=CCN(C(=O)CCCF)CC1.
What is the InChIKey of 4-fluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The InChIKey is PWDKDTALMRDTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO/c1-10(2)11-5-8-14(9-6-11)12(15)4-3-7-13/h5,10H,3-4,6-9H2,1-2H3.
What are the key properties of 4-fluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
4-fluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one has a molecular weight of 213.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is sourced from PubChem (CID 176665786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).