4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one

C12H16F3NO2 — CID 171950175

IUPAC4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one
SMILESO=C(CCC(F)=C(F)F)C1CC2COCC(C1)N2
InChIInChI=1S/C12H16F3NO2/c13-10(12(14)15)1-2-11(17)7-3-8-5-18-6-9(4-7)16-8/h7-9,16H,1-6H2
InChIKeyQZYNLWFHNIKZNM-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.18
Rot. Bonds4

About 4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one

4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one (PubChem CID 171950175) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one.

Molecular Properties

Compound Name4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one
PubChem CID171950175
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one
SMILESO=C(CCC(F)=C(F)F)C1CC2COCC(C1)N2
InChIInChI=1S/C12H16F3NO2/c13-10(12(14)15)1-2-11(17)7-3-8-5-18-6-9(4-7)16-8/h7-9,16H,1-6H2
InChIKeyQZYNLWFHNIKZNM-UHFFFAOYSA-N
XLogP2.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one
CID 171938032
1-(3-Oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938082
1-(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938083
5-Fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
CID 171938712
5,5,5-Trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
CID 171950150
4,5,5-Trifluoro-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one
CID 171950176
2-Methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one
CID 171938878
5-Methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
CID 171937836
1-(3-Oxa-9-azabicyclo[3.3.1]nonan-7-yl)hept-6-en-1-one
CID 171937886
5-Methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one
CID 171937910
5-Methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hex-4-en-1-one
CID 171937935
3-Ethyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
CID 171938007

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one?
The IUPAC name of 4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one (CID 171950175) is 4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one.
What is the SMILES notation for 4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one?
The canonical SMILES for 4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one is O=C(CCC(F)=C(F)F)C1CC2COCC(C1)N2.
What is the InChIKey of 4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one?
The InChIKey is QZYNLWFHNIKZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c13-10(12(14)15)1-2-11(17)7-3-8-5-18-6-9(4-7)16-8/h7-9,16H,1-6H2.
What are the key properties of 4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one?
4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one has a molecular weight of 263.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-4-en-1-one is sourced from PubChem (CID 171950175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).