2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile

C23H21F3N2O2 — CID 171942441

IUPAC2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1C(=O)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H21F3N2O2/c24-23(25,26)18-7-6-16(11-27)21(10-18)22(29)17-8-19-13-30-14-20(9-17)28(19)12-15-4-2-1-3-5-15/h1-7,10,17,19-20H,8-9,12-14H2
InChIKeyWPYCFTDVLFBUMV-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.44
Rot. Bonds4

About 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile

2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile (PubChem CID 171942441) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile
PubChem CID171942441
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1C(=O)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H21F3N2O2/c24-23(25,26)18-7-6-16(11-27)21(10-18)22(29)17-8-19-13-30-14-20(9-17)28(19)12-15-4-2-1-3-5-15/h1-7,10,17,19-20H,8-9,12-14H2
InChIKeyWPYCFTDVLFBUMV-UHFFFAOYSA-N
XLogP4.44
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile 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
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 171939643
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile
CID 171939893
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone
CID 171949880
3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
CID 171943764
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile
CID 171939743
2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(trifluoromethyl)benzonitrile
CID 171956672
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 171949580
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949521
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171943623
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-fluoro-3,5-dimethylphenyl)methanone
CID 171948181
2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939834

Frequently Asked Questions

What is the IUPAC name of 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile (CID 171942441) is 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1C(=O)C1CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is WPYCFTDVLFBUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c24-23(25,26)18-7-6-16(11-27)21(10-18)22(29)17-8-19-13-30-14-20(9-17)28(19)12-15-4-2-1-3-5-15/h1-7,10,17,19-20H,8-9,12-14H2.
What are the key properties of 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile?
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 414.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171942441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).