benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C23H22F3NO2 — CID 171967933

IUPACbenzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(Cc3cccc(C(F)(F)F)c3)CC1CC2
InChIInChI=1S/C23H22F3NO2/c24-23(25,26)19-8-4-7-17(12-19)11-18-13-20-9-10-21(14-18)27(20)22(28)29-15-16-5-2-1-3-6-16/h1-8,12-13,20-21H,9-11,14-15H2
InChIKeyAZQHLJCZTZYVQG-UHFFFAOYSA-N
MW401.43 g/mol
LogP5.75
Rot. Bonds4

About benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171967933) has the molecular formula C23H22F3NO2 and a molecular weight of 401.43 g/mol. Its IUPAC name is benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171967933
Molecular FormulaC23H22F3NO2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Namebenzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(Cc3cccc(C(F)(F)F)c3)CC1CC2
InChIInChI=1S/C23H22F3NO2/c24-23(25,26)19-8-4-7-17(12-19)11-18-13-20-9-10-21(14-18)27(20)22(28)29-15-16-5-2-1-3-6-16/h1-8,12-13,20-21H,9-11,14-15H2
InChIKeyAZQHLJCZTZYVQG-UHFFFAOYSA-N
XLogP5.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967402
benzyl 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967413
benzyl 3-[(2,6-difluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969233
9H-fluoren-9-ylmethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965459
benzyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968108
benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967922
benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967244
benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970550
benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941488
benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972181
benzyl 3-(2-cyanoethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973603
benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968180

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171967933) is benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCc1ccccc1)N1C2C=C(Cc3cccc(C(F)(F)F)c3)CC1CC2.
What is the InChIKey of benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is AZQHLJCZTZYVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO2/c24-23(25,26)19-8-4-7-17(12-19)11-18-13-20-9-10-21(14-18)27(20)22(28)29-15-16-5-2-1-3-6-16/h1-8,12-13,20-21H,9-11,14-15H2.
What are the key properties of benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171967933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).