3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C21H18ClF3N4O2 — CID 118241222

IUPAC3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1ccc2nc(C)c3cnc(-c4cc(OCCCOC(F)(F)F)ccc4Cl)n3c2n1
InChIInChI=1S/C21H18ClF3N4O2/c1-12-4-7-17-20(27-12)29-18(13(2)28-17)11-26-19(29)15-10-14(5-6-16(15)22)30-8-3-9-31-21(23,24)25/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyMLUVTKZXIYEGBG-UHFFFAOYSA-N
MW450.85 g/mol
LogP5.52
Rot. Bonds6

About 3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 118241222) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID118241222
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1ccc2nc(C)c3cnc(-c4cc(OCCCOC(F)(F)F)ccc4Cl)n3c2n1
InChIInChI=1S/C21H18ClF3N4O2/c1-12-4-7-17-20(27-12)29-18(13(2)28-17)11-26-19(29)15-10-14(5-6-16(15)22)30-8-3-9-31-21(23,24)25/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyMLUVTKZXIYEGBG-UHFFFAOYSA-N
XLogP5.52
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.85
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 118241222) is 3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1ccc2nc(C)c3cnc(-c4cc(OCCCOC(F)(F)F)ccc4Cl)n3c2n1.
What is the InChIKey of 3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is MLUVTKZXIYEGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-12-4-7-17-20(27-12)29-18(13(2)28-17)11-26-19(29)15-10-14(5-6-16(15)22)30-8-3-9-31-21(23,24)25/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of 3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 450.85 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[3-(trifluoromethoxy)propoxy]phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 118241222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).