1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one

C10H16FNO — CID 130679998

IUPAC1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one
SMILESCC(C)C(F)C(=O)N1CC=CCC1
InChIInChI=1S/C10H16FNO/c1-8(2)9(11)10(13)12-6-4-3-5-7-12/h3-4,8-9H,5-7H2,1-2H3
InChIKeyZLGWJBUCBGQWBK-UHFFFAOYSA-N
MW185.24 g/mol
LogP1.77
Rot. Bonds2

About 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one

1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one (PubChem CID 130679998) has the molecular formula C10H16FNO and a molecular weight of 185.24 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one
PubChem CID130679998
Molecular FormulaC10H16FNO
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one
SMILESCC(C)C(F)C(=O)N1CC=CCC1
InChIInChI=1S/C10H16FNO/c1-8(2)9(11)10(13)12-6-4-3-5-7-12/h3-4,8-9H,5-7H2,1-2H3
InChIKeyZLGWJBUCBGQWBK-UHFFFAOYSA-N
XLogP1.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 51.77
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 602332
1-Butyryl-1,2,3,6-tetrahydropyridine
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N,N-diethyl-2-fluoro-3-methylpent-4-enamide
CID 86259336
2,2-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 115772182
1-(3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one
CID 117950859
4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 121451616
3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 121451628
5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one
CID 122575868
(3Z,5Z)-1-butyl-8-fluoro-2,8-dimethyl-2,7-dihydroazonin-9-one
CID 126663067
4-fluoro-6-methyl-N,N-dipropylcyclohexa-2,4-diene-1-carboxamide
CID 130394049
4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 134370426
1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one
CID 142161962

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one?
The IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one (CID 130679998) is 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one?
The canonical SMILES for 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one is CC(C)C(F)C(=O)N1CC=CCC1.
What is the InChIKey of 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one?
The InChIKey is ZLGWJBUCBGQWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO/c1-8(2)9(11)10(13)12-6-4-3-5-7-12/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one?
1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one has a molecular weight of 185.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbutan-1-one is sourced from PubChem (CID 130679998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).