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

C8H17F3N2S — CID 112657297

IUPAC1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfanylethyl)butane-2,3-diamine
SMILESCSCCN(C)C(C(C)N)C(F)(F)F
InChIInChI=1S/C8H17F3N2S/c1-6(12)7(8(9,10)11)13(2)4-5-14-3/h6-7H,4-5,12H2,1-3H3
InChIKeyABRTVVYGBJPKGV-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.56
Rot. Bonds5

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

1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfanylethyl)butane-2,3-diamine (PubChem CID 112657297) has the molecular formula C8H17F3N2S and a molecular weight of 230.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfanylethyl)butane-2,3-diamine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfanylethyl)butane-2,3-diamine
PubChem CID112657297
Molecular FormulaC8H17F3N2S
Molecular Weight230.30 g/mol
Exact Mass230.11
IUPAC Name1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfanylethyl)butane-2,3-diamine
SMILESCSCCN(C)C(C(C)N)C(F)(F)F
InChIInChI=1S/C8H17F3N2S/c1-6(12)7(8(9,10)11)13(2)4-5-14-3/h6-7H,4-5,12H2,1-3H3
InChIKeyABRTVVYGBJPKGV-UHFFFAOYSA-N
XLogP1.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfanylethyl)butane-2,3-diamine?
The IUPAC name of 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfanylethyl)butane-2,3-diamine (CID 112657297) is 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfanylethyl)butane-2,3-diamine.
What is the SMILES notation for 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfanylethyl)butane-2,3-diamine?
The canonical SMILES for 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfanylethyl)butane-2,3-diamine is CSCCN(C)C(C(C)N)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfanylethyl)butane-2,3-diamine?
The InChIKey is ABRTVVYGBJPKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N2S/c1-6(12)7(8(9,10)11)13(2)4-5-14-3/h6-7H,4-5,12H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfanylethyl)butane-2,3-diamine?
1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfanylethyl)butane-2,3-diamine has a molecular weight of 230.30 g/mol, XLogP of 1.56, 5 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-(2-methylsulfanylethyl)butane-2,3-diamine is sourced from PubChem (CID 112657297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).