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

C12H12Cl2F3N3S — CID 116534479

IUPAC3,5-dichloro-N-(6,6,6-trifluorohexan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCC(CCCC(F)(F)F)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H12Cl2F3N3S/c1-6(3-2-4-12(15,16)17)18-9-7(13)5-8(14)10-11(9)20-21-19-10/h5-6,18H,2-4H2,1H3
InChIKeyNRDPHXONOFXPDN-UHFFFAOYSA-N
MW358.22 g/mol
LogP6.25
Rot. Bonds5

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

3,5-dichloro-N-(6,6,6-trifluorohexan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 116534479) has the molecular formula C12H12Cl2F3N3S and a molecular weight of 358.22 g/mol. Its IUPAC name is 3,5-dichloro-N-(6,6,6-trifluorohexan-2-yl)-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-(6,6,6-trifluorohexan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID116534479
Molecular FormulaC12H12Cl2F3N3S
Molecular Weight358.22 g/mol
Exact Mass357.01
IUPAC Name3,5-dichloro-N-(6,6,6-trifluorohexan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCC(CCCC(F)(F)F)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H12Cl2F3N3S/c1-6(3-2-4-12(15,16)17)18-9-7(13)5-8(14)10-11(9)20-21-19-10/h5-6,18H,2-4H2,1H3
InChIKeyNRDPHXONOFXPDN-UHFFFAOYSA-N
XLogP6.25
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.22
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(6,6,6-trifluorohexan-2-yl)-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-(6,6,6-trifluorohexan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 116534479) is 3,5-dichloro-N-(6,6,6-trifluorohexan-2-yl)-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-(6,6,6-trifluorohexan-2-yl)-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-(6,6,6-trifluorohexan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is CC(CCCC(F)(F)F)Nc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 3,5-dichloro-N-(6,6,6-trifluorohexan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is NRDPHXONOFXPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2F3N3S/c1-6(3-2-4-12(15,16)17)18-9-7(13)5-8(14)10-11(9)20-21-19-10/h5-6,18H,2-4H2,1H3.
What are the key properties of 3,5-dichloro-N-(6,6,6-trifluorohexan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
3,5-dichloro-N-(6,6,6-trifluorohexan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 358.22 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(6,6,6-trifluorohexan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 116534479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).