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

C11H23F3N2S — CID 112657596

IUPAC1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pentane-2,3-diamine
SMILESCCC(N)C(N(C)C(CC)CSC)C(F)(F)F
InChIInChI=1S/C11H23F3N2S/c1-5-8(7-17-4)16(3)10(9(15)6-2)11(12,13)14/h8-10H,5-7,15H2,1-4H3
InChIKeyDMAKUEDMMZLICR-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.73
Rot. Bonds7

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

1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pentane-2,3-diamine (PubChem CID 112657596) has the molecular formula C11H23F3N2S and a molecular weight of 272.38 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pentane-2,3-diamine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pentane-2,3-diamine
PubChem CID112657596
Molecular FormulaC11H23F3N2S
Molecular Weight272.38 g/mol
Exact Mass272.15
IUPAC Name1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pentane-2,3-diamine
SMILESCCC(N)C(N(C)C(CC)CSC)C(F)(F)F
InChIInChI=1S/C11H23F3N2S/c1-5-8(7-17-4)16(3)10(9(15)6-2)11(12,13)14/h8-10H,5-7,15H2,1-4H3
InChIKeyDMAKUEDMMZLICR-UHFFFAOYSA-N
XLogP2.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(5S)-5-[(dimethylamino)methylsulfanyl]-5-fluoropentyl]amino]ethyl-trimethylazanium
CID 169837117
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
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
1,1,1-Trifluoro-2-thiomorpholin-4-ylpentan-3-amine
CID 61647963
N'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62559627
2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62568030
2-N-methyl-2-N-(thiolan-3-yl)-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 62568969

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pentane-2,3-diamine?
The IUPAC name of 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pentane-2,3-diamine (CID 112657596) is 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pentane-2,3-diamine.
What is the SMILES notation for 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pentane-2,3-diamine?
The canonical SMILES for 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pentane-2,3-diamine is CCC(N)C(N(C)C(CC)CSC)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pentane-2,3-diamine?
The InChIKey is DMAKUEDMMZLICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23F3N2S/c1-5-8(7-17-4)16(3)10(9(15)6-2)11(12,13)14/h8-10H,5-7,15H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pentane-2,3-diamine?
1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pentane-2,3-diamine has a molecular weight of 272.38 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pentane-2,3-diamine is sourced from PubChem (CID 112657596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).