benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C23H21F4NO2 — CID 171967473

IUPACbenzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3cccc(C(F)(F)F)c3F)CC1CCC2
InChIInChI=1S/C23H21F4NO2/c24-21-19(10-5-11-20(21)23(25,26)27)16-12-17-8-4-9-18(13-16)28(17)22(29)30-14-15-6-2-1-3-7-15/h1-3,5-7,10-12,17-18H,4,8-9,13-14H2
InChIKeyMBAMEKUMEHEBDG-UHFFFAOYSA-N
MW419.42 g/mol
LogP6.19
Rot. Bonds3

About benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171967473) has the molecular formula C23H21F4NO2 and a molecular weight of 419.42 g/mol. Its IUPAC name is benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171967473
Molecular FormulaC23H21F4NO2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Namebenzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3cccc(C(F)(F)F)c3F)CC1CCC2
InChIInChI=1S/C23H21F4NO2/c24-21-19(10-5-11-20(21)23(25,26)27)16-12-17-8-4-9-18(13-16)28(17)22(29)30-14-15-6-2-1-3-7-15/h1-3,5-7,10-12,17-18H,4,8-9,13-14H2
InChIKeyMBAMEKUMEHEBDG-UHFFFAOYSA-N
XLogP6.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968052
benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246
benzyl 3-[4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967918
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-(3-cyano-2-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969404
9H-fluoren-9-ylmethyl 3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965452
benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969219
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
9H-fluoren-9-ylmethyl 3-[3-fluoro-2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965472
benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963748
benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967404

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171967473) is benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3cccc(C(F)(F)F)c3F)CC1CCC2.
What is the InChIKey of benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is MBAMEKUMEHEBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO2/c24-21-19(10-5-11-20(21)23(25,26)27)16-12-17-8-4-9-18(13-16)28(17)22(29)30-14-15-6-2-1-3-7-15/h1-3,5-7,10-12,17-18H,4,8-9,13-14H2.
What are the key properties of benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 419.42 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171967473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).