3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one

C15H17F2NO2 — CID 166099871

IUPAC3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1ccccc1O2)C(F)F
InChIInChI=1S/C15H17F2NO2/c1-15(2,13(16)17)14(19)18-8-9-7-11(18)10-5-3-4-6-12(10)20-9/h3-6,9,11,13H,7-8H2,1-2H3/t9-,11-/m0/s1
InChIKeyZVQGTLXCDJQCBC-ONGXEEELSA-N
MW281.30 g/mol
LogP3.01
Rot. Bonds2

About 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one

3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one (PubChem CID 166099871) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one.

Molecular Properties

Compound Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one
PubChem CID166099871
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1ccccc1O2)C(F)F
InChIInChI=1S/C15H17F2NO2/c1-15(2,13(16)17)14(19)18-8-9-7-11(18)10-5-3-4-6-12(10)20-9/h3-6,9,11,13H,7-8H2,1-2H3/t9-,11-/m0/s1
InChIKeyZVQGTLXCDJQCBC-ONGXEEELSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one?
The IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one (CID 166099871) is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one.
What is the SMILES notation for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one?
The canonical SMILES for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one is CC(C)(C(=O)N1C[C@@H]2C[C@H]1c1ccccc1O2)C(F)F.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one?
The InChIKey is ZVQGTLXCDJQCBC-ONGXEEELSA-N. The full InChI is InChI=1S/C15H17F2NO2/c1-15(2,13(16)17)14(19)18-8-9-7-11(18)10-5-3-4-6-12(10)20-9/h3-6,9,11,13H,7-8H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one?
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one has a molecular weight of 281.30 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one is sourced from PubChem (CID 166099871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).