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

C16H18F3N — CID 171975237

IUPAC8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCc1cc(C2=CC3CCC(C2)N3C)ccc1C(F)(F)F
InChIInChI=1S/C16H18F3N/c1-10-7-11(3-6-15(10)16(17,18)19)12-8-13-4-5-14(9-12)20(13)2/h3,6-8,13-14H,4-5,9H2,1-2H3
InChIKeyFXDCTBZXCFXQLI-UHFFFAOYSA-N
MW281.32 g/mol
LogP4.26
Rot. Bonds1

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

8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 171975237) has the molecular formula C16H18F3N and a molecular weight of 281.32 g/mol. Its IUPAC name is 8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID171975237
Molecular FormulaC16H18F3N
Molecular Weight281.32 g/mol
Exact Mass281.14
IUPAC Name8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCc1cc(C2=CC3CCC(C2)N3C)ccc1C(F)(F)F
InChIInChI=1S/C16H18F3N/c1-10-7-11(3-6-15(10)16(17,18)19)12-8-13-4-5-14(9-12)20(13)2/h3,6-8,13-14H,4-5,9H2,1-2H3
InChIKeyFXDCTBZXCFXQLI-UHFFFAOYSA-N
XLogP4.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene (CID 171975237) is 8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene is Cc1cc(C2=CC3CCC(C2)N3C)ccc1C(F)(F)F.
What is the InChIKey of 8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is FXDCTBZXCFXQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N/c1-10-7-11(3-6-15(10)16(17,18)19)12-8-13-4-5-14(9-12)20(13)2/h3,6-8,13-14H,4-5,9H2,1-2H3.
What are the key properties of 8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene?
8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 281.32 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171975237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).