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

C10H15F3N2O2 — CID 129269970

IUPAC4,4,4-trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)N1C2CNCC1COC2
InChIInChI=1S/C10H15F3N2O2/c11-10(12,13)2-1-9(16)15-7-3-14-4-8(15)6-17-5-7/h7-8,14H,1-6H2
InChIKeyXGJBCSQYSASVCR-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.53
Rot. Bonds2

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

4,4,4-trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one (PubChem CID 129269970) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one
PubChem CID129269970
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name4,4,4-trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)N1C2CNCC1COC2
InChIInChI=1S/C10H15F3N2O2/c11-10(12,13)2-1-9(16)15-7-3-14-4-8(15)6-17-5-7/h7-8,14H,1-6H2
InChIKeyXGJBCSQYSASVCR-UHFFFAOYSA-N
XLogP0.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Trifluoromethyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 71265113
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-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one
CID 140929219
1-(7-Tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one
CID 140929247
2,2,2-Trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)ethanone
CID 172264558
Morpholin-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 65518661
2-Morpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 80422067
4,4,4-trifluoro-N-(morpholin-3-ylmethyl)butanamide
CID 103548480
3,3,3-trifluoro-N-(morpholin-3-ylmethyl)propanamide
CID 103548711
1-[3-(Aminomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one
CID 116447386
1-[3-(Aminomethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one
CID 116447445
Morpholin-3-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
CID 119752083

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one (CID 129269970) is 4,4,4-trifluoro-1-(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-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one is O=C(CCC(F)(F)F)N1C2CNCC1COC2.
What is the InChIKey of 4,4,4-trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one?
The InChIKey is XGJBCSQYSASVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2/c11-10(12,13)2-1-9(16)15-7-3-14-4-8(15)6-17-5-7/h7-8,14H,1-6H2.
What are the key properties of 4,4,4-trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one?
4,4,4-trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one has a molecular weight of 252.24 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one is sourced from PubChem (CID 129269970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).