1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one

C14H20F2N4O — CID 139017710

IUPAC1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CCC2(CC1)CC2(F)F)c1ncn[nH]1
InChIInChI=1S/C14H20F2N4O/c1-9(2)10(11-17-8-18-19-11)12(21)20-5-3-13(4-6-20)7-14(13,15)16/h8-10H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyOQSMHVAHQVQJGD-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.19
Rot. Bonds3

About 1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one

1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one (PubChem CID 139017710) has the molecular formula C14H20F2N4O and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one
PubChem CID139017710
Molecular FormulaC14H20F2N4O
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CCC2(CC1)CC2(F)F)c1ncn[nH]1
InChIInChI=1S/C14H20F2N4O/c1-9(2)10(11-17-8-18-19-11)12(21)20-5-3-13(4-6-20)7-14(13,15)16/h8-10H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyOQSMHVAHQVQJGD-UHFFFAOYSA-N
XLogP2.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one?
The IUPAC name of 1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one (CID 139017710) is 1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one.
What is the SMILES notation for 1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one?
The canonical SMILES for 1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one is CC(C)C(C(=O)N1CCC2(CC1)CC2(F)F)c1ncn[nH]1.
What is the InChIKey of 1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one?
The InChIKey is OQSMHVAHQVQJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O/c1-9(2)10(11-17-8-18-19-11)12(21)20-5-3-13(4-6-20)7-14(13,15)16/h8-10H,3-7H2,1-2H3,(H,17,18,19).
What are the key properties of 1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one?
1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one has a molecular weight of 298.34 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-methyl-2-(1H-1,2,4-triazol-5-yl)butan-1-one is sourced from PubChem (CID 139017710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).