9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

C16H17F4NO — CID 171949569

IUPAC9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1F)C1CC2CCCC(C1)N2
InChIInChI=1S/C16H17F4NO/c17-14-12(5-2-6-13(14)16(18,19)20)15(22)9-7-10-3-1-4-11(8-9)21-10/h2,5-6,9-11,21H,1,3-4,7-8H2
InChIKeyCSRIOIZPHQUIDC-UHFFFAOYSA-N
MW315.31 g/mol
LogP3.95
Rot. Bonds2

About 9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 171949569) has the molecular formula C16H17F4NO and a molecular weight of 315.31 g/mol. Its IUPAC name is 9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID171949569
Molecular FormulaC16H17F4NO
Molecular Weight315.31 g/mol
Exact Mass315.12
IUPAC Name9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1F)C1CC2CCCC(C1)N2
InChIInChI=1S/C16H17F4NO/c17-14-12(5-2-6-13(14)16(18,19)20)15(22)9-7-10-3-1-4-11(8-9)21-10/h2,5-6,9-11,21H,1,3-4,7-8H2
InChIKeyCSRIOIZPHQUIDC-UHFFFAOYSA-N
XLogP3.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-fluoro-3-(trifluoromethyl)phenyl]-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171949560
9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949519
9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone
CID 171941494
cyclobutyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724140
(2,6-dimethylpiperidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 79883718
N-cyclobutyl-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 113252164
9-azabicyclo[3.3.1]nonan-3-yl-(2-phenylphenyl)methanone
CID 171943255
9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone
CID 171941524
2-fluoro-3-(trifluoromethyl)benzoyl chloride
CID 2737559
tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58817540
9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone
CID 171941147
cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101

Frequently Asked Questions

What is the IUPAC name of 9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of 9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 171949569) is 9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for 9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for 9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1F)C1CC2CCCC(C1)N2.
What is the InChIKey of 9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is CSRIOIZPHQUIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4NO/c17-14-12(5-2-6-13(14)16(18,19)20)15(22)9-7-10-3-1-4-11(8-9)21-10/h2,5-6,9-11,21H,1,3-4,7-8H2.
What are the key properties of 9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 315.31 g/mol, XLogP of 3.95, 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-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 171949569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).