N-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C15H8BrFN4S — CID 71454861

IUPACN-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESFc1cc(Br)ccc1Nc1ncnc2c1sc1ncccc12
InChIInChI=1S/C15H8BrFN4S/c16-8-3-4-11(10(17)6-8)21-14-13-12(19-7-20-14)9-2-1-5-18-15(9)22-13/h1-7H,(H,19,20,21)
InChIKeyFXDMBCMWUZIXKM-UHFFFAOYSA-N
MW375.23 g/mol
LogP4.88
Rot. Bonds2

About N-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

N-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 71454861) has the molecular formula C15H8BrFN4S and a molecular weight of 375.23 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID71454861
Molecular FormulaC15H8BrFN4S
Molecular Weight375.23 g/mol
Exact Mass373.96
IUPAC NameN-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESFc1cc(Br)ccc1Nc1ncnc2c1sc1ncccc12
InChIInChI=1S/C15H8BrFN4S/c16-8-3-4-11(10(17)6-8)21-14-13-12(19-7-20-14)9-2-1-5-18-15(9)22-13/h1-7H,(H,19,20,21)
InChIKeyFXDMBCMWUZIXKM-UHFFFAOYSA-N
XLogP4.88
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 71454861) is N-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Fc1cc(Br)ccc1Nc1ncnc2c1sc1ncccc12.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is FXDMBCMWUZIXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrFN4S/c16-8-3-4-11(10(17)6-8)21-14-13-12(19-7-20-14)9-2-1-5-18-15(9)22-13/h1-7H,(H,19,20,21).
What are the key properties of N-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
N-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 375.23 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 71454861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).