8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene

C22H22F3NO — CID 171969114

IUPAC8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCOc1ccc(C2=CC3CCC(C2)N3Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C22H22F3NO/c1-27-21-10-7-16(13-20(21)22(23,24)25)17-11-18-8-9-19(12-17)26(18)14-15-5-3-2-4-6-15/h2-7,10-11,13,18-19H,8-9,12,14H2,1H3
InChIKeyMALTYIXFGRVQOX-UHFFFAOYSA-N
MW373.42 g/mol
LogP5.53
Rot. Bonds4

About 8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene

8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 171969114) has the molecular formula C22H22F3NO and a molecular weight of 373.42 g/mol. Its IUPAC name is 8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID171969114
Molecular FormulaC22H22F3NO
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCOc1ccc(C2=CC3CCC(C2)N3Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C22H22F3NO/c1-27-21-10-7-16(13-20(21)22(23,24)25)17-11-18-8-9-19(12-17)26(18)14-15-5-3-2-4-6-15/h2-7,10-11,13,18-19H,8-9,12,14H2,1H3
InChIKeyMALTYIXFGRVQOX-UHFFFAOYSA-N
XLogP5.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene 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

8-benzyl-3-(4-methoxy-3,5-dimethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971011
8-benzyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 67175391
8-benzyl-3-(3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene;iodoform
CID 123525033
8-benzyl-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171973239
9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171968214
9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969152
3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile
CID 171971250
5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile
CID 171971806
[3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]methanol
CID 171972827
7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973471
4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline
CID 171966604
8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171973277

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene (CID 171969114) is 8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene is COc1ccc(C2=CC3CCC(C2)N3Cc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is MALTYIXFGRVQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO/c1-27-21-10-7-16(13-20(21)22(23,24)25)17-11-18-8-9-19(12-17)26(18)14-15-5-3-2-4-6-15/h2-7,10-11,13,18-19H,8-9,12,14H2,1H3.
What are the key properties of 8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene?
8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 373.42 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171969114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).