benzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate

C26H22F3NO2 — CID 44825886

IUPACbenzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2CC1c1c(-c3ccc(C(F)(F)F)cc3)cccc12
InChIInChI=1S/C26H22F3NO2/c27-26(28,29)20-11-9-18(10-12-20)21-7-4-8-22-19-13-14-30(23(15-19)24(21)22)25(31)32-16-17-5-2-1-3-6-17/h1-12,19,23H,13-16H2
InChIKeyJCFVAGKBTMPXNT-UHFFFAOYSA-N
MW437.46 g/mol
LogP6.94
Rot. Bonds3

About benzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate

benzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate (PubChem CID 44825886) has the molecular formula C26H22F3NO2 and a molecular weight of 437.46 g/mol. Its IUPAC name is benzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
PubChem CID44825886
Molecular FormulaC26H22F3NO2
Molecular Weight437.46 g/mol
Exact Mass437.16
IUPAC Namebenzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2CC1c1c(-c3ccc(C(F)(F)F)cc3)cccc12
InChIInChI=1S/C26H22F3NO2/c27-26(28,29)20-11-9-18(10-12-20)21-7-4-8-22-19-13-14-30(23(15-19)24(21)22)25(31)32-16-17-5-2-1-3-6-17/h1-12,19,23H,13-16H2
InChIKeyJCFVAGKBTMPXNT-UHFFFAOYSA-N
XLogP6.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
The IUPAC name of benzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate (CID 44825886) is benzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate.
What is the SMILES notation for benzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
The canonical SMILES for benzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate is O=C(OCc1ccccc1)N1CCC2CC1c1c(-c3ccc(C(F)(F)F)cc3)cccc12.
What is the InChIKey of benzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
The InChIKey is JCFVAGKBTMPXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO2/c27-26(28,29)20-11-9-18(10-12-20)21-7-4-8-22-19-13-14-30(23(15-19)24(21)22)25(31)32-16-17-5-2-1-3-6-17/h1-12,19,23H,13-16H2.
What are the key properties of benzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
benzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate has a molecular weight of 437.46 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 44825886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).