benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C19H20F3NO2 — CID 171970550

IUPACbenzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(CCC(F)=C(F)F)CC1CC2
InChIInChI=1S/C19H20F3NO2/c20-17(18(21)22)9-6-14-10-15-7-8-16(11-14)23(15)19(24)25-12-13-4-2-1-3-5-13/h1-5,10,15-16H,6-9,11-12H2
InChIKeyJMFNCYXUZYWIRF-UHFFFAOYSA-N
MW351.37 g/mol
LogP5.34
Rot. Bonds5

About benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171970550) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171970550
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Namebenzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(CCC(F)=C(F)F)CC1CC2
InChIInChI=1S/C19H20F3NO2/c20-17(18(21)22)9-6-14-10-15-7-8-16(11-14)23(15)19(24)25-12-13-4-2-1-3-5-13/h1-5,10,15-16H,6-9,11-12H2
InChIKeyJMFNCYXUZYWIRF-UHFFFAOYSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968180
benzyl 3-(2-cyanoethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973603
benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972186
benzyl 3-[(2,6-difluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969233
benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972181
benzyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968257
benzyl 3-[2-(2-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968256
benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967933
benzyl 3-[2-(dimethylamino)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972294
benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972594
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965575
benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971456

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171970550) is benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCc1ccccc1)N1C2C=C(CCC(F)=C(F)F)CC1CC2.
What is the InChIKey of benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is JMFNCYXUZYWIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2/c20-17(18(21)22)9-6-14-10-15-7-8-16(11-14)23(15)19(24)25-12-13-4-2-1-3-5-13/h1-5,10,15-16H,6-9,11-12H2.
What are the key properties of benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 351.37 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171970550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).