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

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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).