4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one

C13H21F3N2O — CID 129269358

IUPAC4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one
SMILESCN1CC2CCC(C1)N2C(=O)C(C)(C)CC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-12(2,8-13(14,15)16)11(19)18-9-4-5-10(18)7-17(3)6-9/h9-10H,4-8H2,1-3H3
InChIKeyKHIVSIOYUNEHCS-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.27
Rot. Bonds2

About 4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one

4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one (PubChem CID 129269358) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one
PubChem CID129269358
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one
SMILESCN1CC2CCC(C1)N2C(=O)C(C)(C)CC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-12(2,8-13(14,15)16)11(19)18-9-4-5-10(18)7-17(3)6-9/h9-10H,4-8H2,1-3H3
InChIKeyKHIVSIOYUNEHCS-UHFFFAOYSA-N
XLogP2.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one with MolForge

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Related Compounds

tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone
CID 129269840
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one
CID 59945538
(3,3-difluorocyclopentyl)-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 145332421
3-amino-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylpropan-1-one
CID 63768013
1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 137444320
(E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 6509529
1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one
CID 140929181
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one
CID 20653223
2-cyclopropyl-4,4,4-trifluoro-2-methylbutanoic acid
CID 83154949
1-(8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone
CID 91805066

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one (CID 129269358) is 4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one is CN1CC2CCC(C1)N2C(=O)C(C)(C)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one?
The InChIKey is KHIVSIOYUNEHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-12(2,8-13(14,15)16)11(19)18-9-4-5-10(18)7-17(3)6-9/h9-10H,4-8H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one?
4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one has a molecular weight of 278.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2,2-dimethyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-1-one is sourced from PubChem (CID 129269358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).