3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine

C9H19F3N2S — CID 112657607

IUPAC3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine
SMILESCCC(CSC)N(C)C(CN)C(F)(F)F
InChIInChI=1S/C9H19F3N2S/c1-4-7(6-15-3)14(2)8(5-13)9(10,11)12/h7-8H,4-6,13H2,1-3H3
InChIKeyDCKIYDCGCLJZDJ-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.95
Rot. Bonds6

About 3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine

3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine (PubChem CID 112657607) has the molecular formula C9H19F3N2S and a molecular weight of 244.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine
PubChem CID112657607
Molecular FormulaC9H19F3N2S
Molecular Weight244.33 g/mol
Exact Mass244.12
IUPAC Name3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine
SMILESCCC(CSC)N(C)C(CN)C(F)(F)F
InChIInChI=1S/C9H19F3N2S/c1-4-7(6-15-3)14(2)8(5-13)9(10,11)12/h7-8H,4-6,13H2,1-3H3
InChIKeyDCKIYDCGCLJZDJ-UHFFFAOYSA-N
XLogP1.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[Propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol
CID 170259011
3,3,3-trifluoro-2-N-methyl-2-N-(thiolan-3-yl)propane-1,2-diamine
CID 43752712
4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine
CID 43753139
4-Methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine
CID 60810555
3,3,3-Trifluoro-2-(1,4-thiazepan-4-yl)propan-1-amine
CID 61418523
4,4,4-Trifluoro-3-(1,4-thiazepan-4-yl)butan-2-amine
CID 61647812
1,1,1-trifluoro-2-N-methyl-2-N-(thiolan-3-yl)butane-2,3-diamine
CID 61647856
1,1,1-trifluoro-2-N-methyl-2-N-(thiolan-3-yl)pentane-2,3-diamine
CID 61647857
1,1,1-Trifluoro-2-(1,4-thiazepan-4-yl)pentan-3-amine
CID 61647864
4,4,4-Trifluoro-3-thiomorpholin-4-ylbutan-2-amine
CID 61647909
1,1,1-Trifluoro-2-thiomorpholin-4-ylpentan-3-amine
CID 61647963
2-thiomorpholin-4-yl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62558863

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine?
The IUPAC name of 3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine (CID 112657607) is 3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine.
What is the SMILES notation for 3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine?
The canonical SMILES for 3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine is CCC(CSC)N(C)C(CN)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine?
The InChIKey is DCKIYDCGCLJZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N2S/c1-4-7(6-15-3)14(2)8(5-13)9(10,11)12/h7-8H,4-6,13H2,1-3H3.
What are the key properties of 3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine?
3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine has a molecular weight of 244.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine is sourced from PubChem (CID 112657607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).