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

C16H18F3NO — CID 171941494

IUPAC9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)C1CC2CCCC(C1)N2
InChIInChI=1S/C16H18F3NO/c17-16(18,19)12-4-1-3-10(7-12)15(21)11-8-13-5-2-6-14(9-11)20-13/h1,3-4,7,11,13-14,20H,2,5-6,8-9H2
InChIKeySGYUTGQSTUYUGY-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.81
Rot. Bonds2

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

9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 171941494) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is 9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone
PubChem CID171941494
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)C1CC2CCCC(C1)N2
InChIInChI=1S/C16H18F3NO/c17-16(18,19)12-4-1-3-10(7-12)15(21)11-8-13-5-2-6-14(9-11)20-13/h1,3-4,7,11,13-14,20H,2,5-6,8-9H2
InChIKeySGYUTGQSTUYUGY-UHFFFAOYSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949519
[(3S)-1-cyclobutylpiperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25456675
9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
CID 171939607
9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 171949569
9-azabicyclo[3.3.1]nonan-3-yl(2,1,3-benzoxadiazol-5-yl)methanone
CID 171945695
[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 29258112
[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45206649
8-azabicyclo[3.2.1]octan-3-yl-[3-methoxy-4-(trifluoromethyl)phenyl]methanone
CID 171942745
(3-tert-butylphenyl)-cyclopentylmethanone
CID 146005494
[3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171939633
[2-(aminomethyl)cyclohexyl]-[3-(trifluoromethyl)phenyl]methanone
CID 116584636
3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one
CID 134597126

Frequently Asked Questions

What is the IUPAC name of 9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of 9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone (CID 171941494) is 9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for 9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for 9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)C1CC2CCCC(C1)N2.
What is the InChIKey of 9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is SGYUTGQSTUYUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO/c17-16(18,19)12-4-1-3-10(7-12)15(21)11-8-13-5-2-6-14(9-11)20-13/h1,3-4,7,11,13-14,20H,2,5-6,8-9H2.
What are the key properties of 9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone?
9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 297.32 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 171941494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).