1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one

C18H32F2N2O — CID 176559544

IUPAC1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)CCN(C(C(C)C)C(F)F)CC2
InChIInChI=1S/C18H32F2N2O/c1-13(2)15(16(19)20)21-9-5-18(6-10-21)7-11-22(12-8-18)17(23)14(3)4/h13-16H,5-12H2,1-4H3
InChIKeyDOGKDUVZCXZFBK-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.64
Rot. Bonds4

About 1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one

1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one (PubChem CID 176559544) has the molecular formula C18H32F2N2O and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one
PubChem CID176559544
Molecular FormulaC18H32F2N2O
Molecular Weight330.46 g/mol
Exact Mass330.25
IUPAC Name1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)CCN(C(C(C)C)C(F)F)CC2
InChIInChI=1S/C18H32F2N2O/c1-13(2)15(16(19)20)21-9-5-18(6-10-21)7-11-22(12-8-18)17(23)14(3)4/h13-16H,5-12H2,1-4H3
InChIKeyDOGKDUVZCXZFBK-UHFFFAOYSA-N
XLogP3.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-2-methyl-9-propan-2-yl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97521778
1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 125182142
N-(3-tert-butyl-1-methylpiperidin-4-yl)-N-(1-ethylpiperidin-4-yl)-2,2,2-trifluoroacetamide
CID 91511901
1-[4-(4-Ethylpiperidin-1-yl)piperidin-1-yl]-2,2-difluoropropan-1-one
CID 117617389
1-[4-(4-Ethylpiperidin-1-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 117617721
(1-Tert-butylpiperidin-4-yl)-[4-[methyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]methanone
CID 118531418
(1-Methylpiperidin-4-yl)-[4-[methyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]methanone
CID 118534927
1-[4-[3-(Trifluoromethyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 122269555
2,2-Dimethyl-1-[4-(piperidine-1-carbonyl)-4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 126750235
1-[4-(4,4-Difluoropiperidin-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 126750240
2,2-Dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 126750478
1-[4-(Piperidine-1-carbonyl)-4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 126758346

Frequently Asked Questions

What is the IUPAC name of 1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one (CID 176559544) is 1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC2(CC1)CCN(C(C(C)C)C(F)F)CC2.
What is the InChIKey of 1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
The InChIKey is DOGKDUVZCXZFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F2N2O/c1-13(2)15(16(19)20)21-9-5-18(6-10-21)7-11-22(12-8-18)17(23)14(3)4/h13-16H,5-12H2,1-4H3.
What are the key properties of 1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one has a molecular weight of 330.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(1,1-difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 176559544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).