4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile

C22H21F3N2O2 — CID 171956747

IUPAC4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2(O)CC3COCC(C2)N3Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)20-8-17(7-6-16(20)11-26)21(28)9-18-13-29-14-19(10-21)27(18)12-15-4-2-1-3-5-15/h1-8,18-19,28H,9-10,12-14H2
InChIKeyBLMDACHTZRSRHB-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.83
Rot. Bonds3

About 4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile

4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 171956747) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID171956747
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2(O)CC3COCC(C2)N3Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)20-8-17(7-6-16(20)11-26)21(28)9-18-13-29-14-19(10-21)27(18)12-15-4-2-1-3-5-15/h1-8,18-19,28H,9-10,12-14H2
InChIKeyBLMDACHTZRSRHB-UHFFFAOYSA-N
XLogP3.83
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(trifluoromethyl)benzonitrile
CID 171956672
2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile
CID 171954058
4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile
CID 171960871
9-benzyl-7-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965074
9-benzyl-7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965098
9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958520
2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile
CID 171954308
5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile
CID 171961087
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile
CID 171942441
9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953338
9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952314
9-benzyl-7-(1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952968

Frequently Asked Questions

What is the IUPAC name of 4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile (CID 171956747) is 4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C2(O)CC3COCC(C2)N3Cc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is BLMDACHTZRSRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)20-8-17(7-6-16(20)11-26)21(28)9-18-13-29-14-19(10-21)27(18)12-15-4-2-1-3-5-15/h1-8,18-19,28H,9-10,12-14H2.
What are the key properties of 4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile?
4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 402.42 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171956747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).