(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

C23H23F4NO — CID 171949521

IUPAC(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1F)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H23F4NO/c24-21-10-9-17(23(25,26)27)13-20(21)22(29)16-11-18-7-4-8-19(12-16)28(18)14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,16,18-19H,4,7-8,11-12,14H2
InChIKeyCGDGENQBDWRCEF-UHFFFAOYSA-N
MW405.44 g/mol
LogP5.86
Rot. Bonds4

About (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 171949521) has the molecular formula C23H23F4NO and a molecular weight of 405.44 g/mol. Its IUPAC name is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
PubChem CID171949521
Molecular FormulaC23H23F4NO
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1F)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H23F4NO/c24-21-10-9-17(23(25,26)27)13-20(21)22(29)16-11-18-7-4-8-19(12-16)28(18)14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,16,18-19H,4,7-8,11-12,14H2
InChIKeyCGDGENQBDWRCEF-UHFFFAOYSA-N
XLogP5.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949530
2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939834
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 171940283
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile
CID 171942441
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947479
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone
CID 171944441
9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949519
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone
CID 171940233
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone
CID 171941142
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile
CID 171946638

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (CID 171949521) is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)ccc1F)C1CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is CGDGENQBDWRCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO/c24-21-10-9-17(23(25,26)27)13-20(21)22(29)16-11-18-7-4-8-19(12-16)28(18)14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,16,18-19H,4,7-8,11-12,14H2.
What are the key properties of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 405.44 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 171949521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).