benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C23H21F4NO3 — CID 171967244

IUPACbenzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(Cc3cc(F)cc(C(F)(F)F)c3)CC1COC2
InChIInChI=1S/C23H21F4NO3/c24-19-8-16(7-18(11-19)23(25,26)27)6-17-9-20-13-30-14-21(10-17)28(20)22(29)31-12-15-4-2-1-3-5-15/h1-5,7-9,11,20-21H,6,10,12-14H2
InChIKeyMNXAOQGRCIUNRE-UHFFFAOYSA-N
MW435.42 g/mol
LogP5.12
Rot. Bonds4

About benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171967244) has the molecular formula C23H21F4NO3 and a molecular weight of 435.42 g/mol. Its IUPAC name is benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171967244
Molecular FormulaC23H21F4NO3
Molecular Weight435.42 g/mol
Exact Mass435.15
IUPAC Namebenzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(Cc3cc(F)cc(C(F)(F)F)c3)CC1COC2
InChIInChI=1S/C23H21F4NO3/c24-19-8-16(7-18(11-19)23(25,26)27)6-17-9-20-13-30-14-21(10-17)28(20)22(29)31-12-15-4-2-1-3-5-15/h1-5,7-9,11,20-21H,6,10,12-14H2
InChIKeyMNXAOQGRCIUNRE-UHFFFAOYSA-N
XLogP5.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171967244) is benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is O=C(OCc1ccccc1)N1C2C=C(Cc3cc(F)cc(C(F)(F)F)c3)CC1COC2.
What is the InChIKey of benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is MNXAOQGRCIUNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO3/c24-19-8-16(7-18(11-19)23(25,26)27)6-17-9-20-13-30-14-21(10-17)28(20)22(29)31-12-15-4-2-1-3-5-15/h1-5,7-9,11,20-21H,6,10,12-14H2.
What are the key properties of benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 435.42 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171967244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).