9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

C25H22F3N — CID 46902436

IUPAC9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1ccc(N2CCC3CC2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIInChI=1S/C25H22F3N/c1-16-2-9-21(10-3-16)29-13-12-19-15-24(29)23-14-18(6-11-22(19)23)17-4-7-20(8-5-17)25(26,27)28/h2-11,14,19,24H,12-13,15H2,1H3
InChIKeyNQSMDRYNNZCRTO-UHFFFAOYSA-N
MW393.45 g/mol
LogP7.12
Rot. Bonds2

About 9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 46902436) has the molecular formula C25H22F3N and a molecular weight of 393.45 g/mol. Its IUPAC name is 9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
PubChem CID46902436
Molecular FormulaC25H22F3N
Molecular Weight393.45 g/mol
Exact Mass393.17
IUPAC Name9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1ccc(N2CCC3CC2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIInChI=1S/C25H22F3N/c1-16-2-9-21(10-3-16)29-13-12-19-15-24(29)23-14-18(6-11-22(19)23)17-4-7-20(8-5-17)25(26,27)28/h2-11,14,19,24H,12-13,15H2,1H3
InChIKeyNQSMDRYNNZCRTO-UHFFFAOYSA-N
XLogP7.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (CID 46902436) is 9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is Cc1ccc(N2CCC3CC2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1.
What is the InChIKey of 9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is NQSMDRYNNZCRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N/c1-16-2-9-21(10-3-16)29-13-12-19-15-24(29)23-14-18(6-11-22(19)23)17-4-7-20(8-5-17)25(26,27)28/h2-11,14,19,24H,12-13,15H2,1H3.
What are the key properties of 9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 393.45 g/mol, XLogP of 7.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 46902436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).