2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile

C10H5Cl2F3N4S — CID 103367349

IUPAC2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CNc1c(Cl)cc(Cl)c2c1N=S=N2)C(F)(F)F
InChIInChI=1S/C10H5Cl2F3N4S/c11-5-1-6(12)8-9(19-20-18-8)7(5)17-3-4(2-16)10(13,14)15/h1,4,17H,3H2
InChIKeyZCGJEHBTMPFUNI-UHFFFAOYSA-N
MW341.15 g/mol
LogP4.83
Rot. Bonds3

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

2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367349) has the molecular formula C10H5Cl2F3N4S and a molecular weight of 341.15 g/mol. Its IUPAC name is 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367349
Molecular FormulaC10H5Cl2F3N4S
Molecular Weight341.15 g/mol
Exact Mass339.96
IUPAC Name2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CNc1c(Cl)cc(Cl)c2c1N=S=N2)C(F)(F)F
InChIInChI=1S/C10H5Cl2F3N4S/c11-5-1-6(12)8-9(19-20-18-8)7(5)17-3-4(2-16)10(13,14)15/h1,4,17H,3H2
InChIKeyZCGJEHBTMPFUNI-UHFFFAOYSA-N
XLogP4.83
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(3,5-dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 79264365
3,5-dichloro-N-(2-fluoroethyl)-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 80695029
3,5-dichloro-N-(3-fluoropropyl)-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 81105913
3,5-dichloro-N-(1,1-difluoropropan-2-yl)-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 102868932
2-[[(3,5-Dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103252566
3,5-dichloro-N-[(3,5-difluorophenyl)methyl]-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 105403169
4-chloro-2-N-(3,5-dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-fluorobenzene-1,2-diamine
CID 105610385
3,3,3-Trifluoro-2-[(2,4,6-trichloroanilino)methyl]propanenitrile
CID 113807492
1-N-(3,5-dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine
CID 115507082
3,5-dichloro-N-(4,4,4-trifluorobutyl)-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 115513763
3,5-dichloro-N-(6,6,6-trifluorohexan-2-yl)-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 116534479
3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 116615616

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103367349) is 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile is N#CC(CNc1c(Cl)cc(Cl)c2c1N=S=N2)C(F)(F)F.
What is the InChIKey of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is ZCGJEHBTMPFUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2F3N4S/c11-5-1-6(12)8-9(19-20-18-8)7(5)17-3-4(2-16)10(13,14)15/h1,4,17H,3H2.
What are the key properties of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 341.15 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).