3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

C10H8Cl2F3N3S — CID 115513763

IUPAC3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESFC(F)(F)CCCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C10H8Cl2F3N3S/c11-5-4-6(12)8-9(18-19-17-8)7(5)16-3-1-2-10(13,14)15/h4,16H,1-3H2
InChIKeyAVNJOBGWGGOODU-UHFFFAOYSA-N
MW330.16 g/mol
LogP5.47
Rot. Bonds4

About 3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 115513763) has the molecular formula C10H8Cl2F3N3S and a molecular weight of 330.16 g/mol. Its IUPAC name is 3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.

Molecular Properties

Compound Name3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID115513763
Molecular FormulaC10H8Cl2F3N3S
Molecular Weight330.16 g/mol
Exact Mass328.98
IUPAC Name3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESFC(F)(F)CCCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C10H8Cl2F3N3S/c11-5-4-6(12)8-9(18-19-17-8)7(5)16-3-1-2-10(13,14)15/h4,16H,1-3H2
InChIKeyAVNJOBGWGGOODU-UHFFFAOYSA-N
XLogP5.47
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.16
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The IUPAC name of 3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 115513763) is 3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.
What is the SMILES notation for 3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The canonical SMILES for 3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is FC(F)(F)CCCNc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is AVNJOBGWGGOODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2F3N3S/c11-5-4-6(12)8-9(18-19-17-8)7(5)16-3-1-2-10(13,14)15/h4,16H,1-3H2.
What are the key properties of 3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 330.16 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(4,4,4-trifluorobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 115513763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).