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

C20H16ClF3N4O — CID 118241227

IUPAC3-[2-chloro-5-(4,4,4-trifluorobutoxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1nc2cccnc2n2c(-c3cc(OCCCC(F)(F)F)ccc3Cl)ncc12
InChIInChI=1S/C20H16ClF3N4O/c1-12-17-11-26-18(28(17)19-16(27-12)4-2-8-25-19)14-10-13(5-6-15(14)21)29-9-3-7-20(22,23)24/h2,4-6,8,10-11H,3,7,9H2,1H3
InChIKeyDOABIRQIVHMTDS-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.63
Rot. Bonds5

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

3-[2-chloro-5-(4,4,4-trifluorobutoxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 118241227) has the molecular formula C20H16ClF3N4O and a molecular weight of 420.82 g/mol. Its IUPAC name is 3-[2-chloro-5-(4,4,4-trifluorobutoxy)phenyl]-7-methyl-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-(4,4,4-trifluorobutoxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID118241227
Molecular FormulaC20H16ClF3N4O
Molecular Weight420.82 g/mol
Exact Mass420.10
IUPAC Name3-[2-chloro-5-(4,4,4-trifluorobutoxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1nc2cccnc2n2c(-c3cc(OCCCC(F)(F)F)ccc3Cl)ncc12
InChIInChI=1S/C20H16ClF3N4O/c1-12-17-11-26-18(28(17)19-16(27-12)4-2-8-25-19)14-10-13(5-6-15(14)21)29-9-3-7-20(22,23)24/h2,4-6,8,10-11H,3,7,9H2,1H3
InChIKeyDOABIRQIVHMTDS-UHFFFAOYSA-N
XLogP5.63
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-chloro-5-(4,4,4-trifluorobutoxy)phenyl]-7-methyl-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-(4,4,4-trifluorobutoxy)phenyl]-7-methyl-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-(4,4,4-trifluorobutoxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 118241227) is 3-[2-chloro-5-(4,4,4-trifluorobutoxy)phenyl]-7-methyl-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-(4,4,4-trifluorobutoxy)phenyl]-7-methyl-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-(4,4,4-trifluorobutoxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1nc2cccnc2n2c(-c3cc(OCCCC(F)(F)F)ccc3Cl)ncc12.
What is the InChIKey of 3-[2-chloro-5-(4,4,4-trifluorobutoxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is DOABIRQIVHMTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O/c1-12-17-11-26-18(28(17)19-16(27-12)4-2-8-25-19)14-10-13(5-6-15(14)21)29-9-3-7-20(22,23)24/h2,4-6,8,10-11H,3,7,9H2,1H3.
What are the key properties of 3-[2-chloro-5-(4,4,4-trifluorobutoxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-[2-chloro-5-(4,4,4-trifluorobutoxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 420.82 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(4,4,4-trifluorobutoxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 118241227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).