9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one

C15H16F3NO — CID 62713403

IUPAC9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO/c16-15(17,18)10-3-1-4-11(7-10)19-12-5-2-6-13(19)9-14(20)8-12/h1,3-4,7,12-13H,2,5-6,8-9H2
InChIKeyCEGDSIMFSMKKBF-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.80
Rot. Bonds1

About 9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one

9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 62713403) has the molecular formula C15H16F3NO and a molecular weight of 283.29 g/mol. Its IUPAC name is 9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID62713403
Molecular FormulaC15H16F3NO
Molecular Weight283.29 g/mol
Exact Mass283.12
IUPAC Name9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO/c16-15(17,18)10-3-1-4-11(7-10)19-12-5-2-6-13(19)9-14(20)8-12/h1,3-4,7,12-13H,2,5-6,8-9H2
InChIKeyCEGDSIMFSMKKBF-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904
9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62712878
8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62739931
9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 55203287
8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one
CID 62740470
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
(3R)-3-(cyclopentylamino)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 823725
3-methyl-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931085
1-amino-6-[3-(trifluoromethyl)phenyl]piperidin-2-one
CID 66618912
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021

Frequently Asked Questions

What is the IUPAC name of 9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one (CID 62713403) is 9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one is O=C1CC2CCCC(C1)N2c1cccc(C(F)(F)F)c1.
What is the InChIKey of 9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is CEGDSIMFSMKKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO/c16-15(17,18)10-3-1-4-11(7-10)19-12-5-2-6-13(19)9-14(20)8-12/h1,3-4,7,12-13H,2,5-6,8-9H2.
What are the key properties of 9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one?
9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 283.29 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 62713403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).