benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C22H19F4NO3 — CID 171967424

IUPACbenzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccc(OC(F)(F)F)c(F)c3)CC1CC2
InChIInChI=1S/C22H19F4NO3/c23-19-12-15(6-9-20(19)30-22(24,25)26)16-10-17-7-8-18(11-16)27(17)21(28)29-13-14-4-2-1-3-5-14/h1-6,9-10,12,17-18H,7-8,11,13H2
InChIKeyPSDVMBYOXFQQNL-UHFFFAOYSA-N
MW421.39 g/mol
LogP5.68
Rot. Bonds4

About benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171967424) has the molecular formula C22H19F4NO3 and a molecular weight of 421.39 g/mol. Its IUPAC name is benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171967424
Molecular FormulaC22H19F4NO3
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Namebenzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccc(OC(F)(F)F)c(F)c3)CC1CC2
InChIInChI=1S/C22H19F4NO3/c23-19-12-15(6-9-20(19)30-22(24,25)26)16-10-17-7-8-18(11-16)27(17)21(28)29-13-14-4-2-1-3-5-14/h1-6,9-10,12,17-18H,7-8,11,13H2
InChIKeyPSDVMBYOXFQQNL-UHFFFAOYSA-N
XLogP5.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

benzyl 3-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967849
benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968651
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-[2-(trifluoromethyl)-4-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968433
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969693
benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969728
benzyl 3-(3-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969087
benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967759
benzyl 3-[4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967918
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171967424) is benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3ccc(OC(F)(F)F)c(F)c3)CC1CC2.
What is the InChIKey of benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is PSDVMBYOXFQQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO3/c23-19-12-15(6-9-20(19)30-22(24,25)26)16-10-17-7-8-18(11-16)27(17)21(28)29-13-14-4-2-1-3-5-14/h1-6,9-10,12,17-18H,7-8,11,13H2.
What are the key properties of benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 421.39 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171967424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).