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

C19H14ClF3N4O — CID 42630678

IUPAC3-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4ccc(Cl)cc4C(F)(F)F)n3c2n1
InChIInChI=1S/C19H14ClF3N4O/c1-9-16-10(2)25-17(12-5-4-11(20)8-13(12)19(21,22)23)27(16)18-14(24-9)6-7-15(26-18)28-3/h4-8H,1-3H3
InChIKeyRWCLXRRJBKLMHN-UHFFFAOYSA-N
MW406.80 g/mol
LogP5.24
Rot. Bonds2

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

3-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 42630678) has the molecular formula C19H14ClF3N4O and a molecular weight of 406.80 g/mol. Its IUPAC name is 3-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID42630678
Molecular FormulaC19H14ClF3N4O
Molecular Weight406.80 g/mol
Exact Mass406.08
IUPAC Name3-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4ccc(Cl)cc4C(F)(F)F)n3c2n1
InChIInChI=1S/C19H14ClF3N4O/c1-9-16-10(2)25-17(12-5-4-11(20)8-13(12)19(21,22)23)27(16)18-14(24-9)6-7-15(26-18)28-3/h4-8H,1-3H3
InChIKeyRWCLXRRJBKLMHN-UHFFFAOYSA-N
XLogP5.24
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.80
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-5,7-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-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-5,7-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-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 42630678) is 3-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-5,7-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-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-5,7-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-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nc(C)c3c(C)nc(-c4ccc(Cl)cc4C(F)(F)F)n3c2n1.
What is the InChIKey of 3-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is RWCLXRRJBKLMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O/c1-9-16-10(2)25-17(12-5-4-11(20)8-13(12)19(21,22)23)27(16)18-14(24-9)6-7-15(26-18)28-3/h4-8H,1-3H3.
What are the key properties of 3-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-5,7-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 406.80 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-5,7-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 42630678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).