5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene

C15H12ClF3N4 — CID 139226383

IUPAC5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene
SMILESFC(F)(F)C1=NC2=C(CCNc3cc(Cl)ccc32)C2=NCCN21
InChIInChI=1S/C15H12ClF3N4/c16-8-1-2-9-11(7-8)20-4-3-10-12(9)22-14(15(17,18)19)23-6-5-21-13(10)23/h1-2,7,20H,3-6H2
InChIKeyVFYWJNDLSYNRHI-UHFFFAOYSA-N
MW340.74 g/mol
LogP3.56
Rot. Bonds

About 5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene

5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene (PubChem CID 139226383) has the molecular formula C15H12ClF3N4 and a molecular weight of 340.74 g/mol. Its IUPAC name is 5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene.

Molecular Properties

Compound Name5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene
PubChem CID139226383
Molecular FormulaC15H12ClF3N4
Molecular Weight340.74 g/mol
Exact Mass340.07
IUPAC Name5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene
SMILESFC(F)(F)C1=NC2=C(CCNc3cc(Cl)ccc32)C2=NCCN21
InChIInChI=1S/C15H12ClF3N4/c16-8-1-2-9-11(7-8)20-4-3-10-12(9)22-14(15(17,18)19)23-6-5-21-13(10)23/h1-2,7,20H,3-6H2
InChIKeyVFYWJNDLSYNRHI-UHFFFAOYSA-N
XLogP3.56
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.74
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene?
The IUPAC name of 5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene (CID 139226383) is 5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene.
What is the SMILES notation for 5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene?
The canonical SMILES for 5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene is FC(F)(F)C1=NC2=C(CCNc3cc(Cl)ccc32)C2=NCCN21.
What is the InChIKey of 5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene?
The InChIKey is VFYWJNDLSYNRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4/c16-8-1-2-9-11(7-8)20-4-3-10-12(9)22-14(15(17,18)19)23-6-5-21-13(10)23/h1-2,7,20H,3-6H2.
What are the key properties of 5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene?
5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene has a molecular weight of 340.74 g/mol, XLogP of 3.56, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-17-(trifluoromethyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene is sourced from PubChem (CID 139226383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).