4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one

C13H21F3N2O2 — CID 140929219

IUPAC4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one
SMILESCC(C)N1CC2COCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C13H21F3N2O2/c1-9(2)17-5-10-7-20-8-11(6-17)18(10)12(19)3-4-13(14,15)16/h9-11H,3-8H2,1-2H3
InChIKeyAKHIRDBLAHXLPN-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.65
Rot. Bonds3

About 4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one

4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one (PubChem CID 140929219) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one
PubChem CID140929219
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one
SMILESCC(C)N1CC2COCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C13H21F3N2O2/c1-9(2)17-5-10-7-20-8-11(6-17)18(10)12(19)3-4-13(14,15)16/h9-11H,3-8H2,1-2H3
InChIKeyAKHIRDBLAHXLPN-UHFFFAOYSA-N
XLogP1.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-Trifluoro-1-(3-morpholin-4-ylpiperidin-1-yl)propan-1-one
CID 126460687
Trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 71263353
1,1-Difluoroethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 118500407
4,4,4-Trifluoro-1-(7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one
CID 129269498
4,4,4-Trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one
CID 129269970
1-[3-[(Dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one
CID 137444350
1-(7-Tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one
CID 140929247
Tert-butyl 9-(2,2,2-trifluoroacetyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 172264648
3,3-Difluoro-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 121548036
3,3-difluoro-1-[(2R)-2-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 124256532
3,3-difluoro-1-[(2S)-2-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 124256533
2,2,2-Trifluoro-1-(3-morpholin-4-ylpiperidin-1-yl)ethanone
CID 130948486

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one (CID 140929219) is 4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one is CC(C)N1CC2COCC(C1)N2C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one?
The InChIKey is AKHIRDBLAHXLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c1-9(2)17-5-10-7-20-8-11(6-17)18(10)12(19)3-4-13(14,15)16/h9-11H,3-8H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one?
4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one has a molecular weight of 294.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one is sourced from PubChem (CID 140929219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).