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

C10H21F3N2S — CID 112657499

IUPAC1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)butane-2,3-diamine
SMILESCCC(CSC)N(C)C(C(C)N)C(F)(F)F
InChIInChI=1S/C10H21F3N2S/c1-5-8(6-16-4)15(3)9(7(2)14)10(11,12)13/h7-9H,5-6,14H2,1-4H3
InChIKeyIOHOOGMTDWFWTN-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.34
Rot. Bonds6

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

1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)butane-2,3-diamine (PubChem CID 112657499) has the molecular formula C10H21F3N2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)butane-2,3-diamine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)butane-2,3-diamine
PubChem CID112657499
Molecular FormulaC10H21F3N2S
Molecular Weight258.35 g/mol
Exact Mass258.14
IUPAC Name1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)butane-2,3-diamine
SMILESCCC(CSC)N(C)C(C(C)N)C(F)(F)F
InChIInChI=1S/C10H21F3N2S/c1-5-8(6-16-4)15(3)9(7(2)14)10(11,12)13/h7-9H,5-6,14H2,1-4H3
InChIKeyIOHOOGMTDWFWTN-UHFFFAOYSA-N
XLogP2.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.34
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 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)butane-2,3-diamine?
The IUPAC name of 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)butane-2,3-diamine (CID 112657499) is 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)butane-2,3-diamine.
What is the SMILES notation for 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)butane-2,3-diamine?
The canonical SMILES for 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)butane-2,3-diamine is CCC(CSC)N(C)C(C(C)N)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)butane-2,3-diamine?
The InChIKey is IOHOOGMTDWFWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F3N2S/c1-5-8(6-16-4)15(3)9(7(2)14)10(11,12)13/h7-9H,5-6,14H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)butane-2,3-diamine?
1,1,1-trifluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)butane-2,3-diamine has a molecular weight of 258.35 g/mol, XLogP of 2.34, 6 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)butane-2,3-diamine is sourced from PubChem (CID 112657499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).