N-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine

C15H9ClFN5 — CID 11681189

IUPACN-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine
SMILESFc1ccc(Nc2ncnc3nn4ccccc4c23)cc1Cl
InChIInChI=1S/C15H9ClFN5/c16-10-7-9(4-5-11(10)17)20-14-13-12-3-1-2-6-22(12)21-15(13)19-8-18-14/h1-8H,(H,18,19,20,21)
InChIKeyKHIJZOQIPUVEBP-UHFFFAOYSA-N
MW313.72 g/mol
LogP3.81
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine

N-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine (PubChem CID 11681189) has the molecular formula C15H9ClFN5 and a molecular weight of 313.72 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine
PubChem CID11681189
Molecular FormulaC15H9ClFN5
Molecular Weight313.72 g/mol
Exact Mass313.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine
SMILESFc1ccc(Nc2ncnc3nn4ccccc4c23)cc1Cl
InChIInChI=1S/C15H9ClFN5/c16-10-7-9(4-5-11(10)17)20-14-13-12-3-1-2-6-22(12)21-15(13)19-8-18-14/h1-8H,(H,18,19,20,21)
InChIKeyKHIJZOQIPUVEBP-UHFFFAOYSA-N
XLogP3.81
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine (CID 11681189) is N-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine is Fc1ccc(Nc2ncnc3nn4ccccc4c23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
The InChIKey is KHIJZOQIPUVEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN5/c16-10-7-9(4-5-11(10)17)20-14-13-12-3-1-2-6-22(12)21-15(13)19-8-18-14/h1-8H,(H,18,19,20,21).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
N-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine has a molecular weight of 313.72 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine is sourced from PubChem (CID 11681189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).