4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine

C9H18F3NS — CID 115726054

IUPAC4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine
SMILESCSC(C)(C)CNC(C)CC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-7(5-9(10,11)12)13-6-8(2,3)14-4/h7,13H,5-6H2,1-4H3
InChIKeyVYRAFWSSVOFJQU-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.06
Rot. Bonds5

About 4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine

4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine (PubChem CID 115726054) has the molecular formula C9H18F3NS and a molecular weight of 229.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine
PubChem CID115726054
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC Name4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine
SMILESCSC(C)(C)CNC(C)CC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-7(5-9(10,11)12)13-6-8(2,3)14-4/h7,13H,5-6H2,1-4H3
InChIKeyVYRAFWSSVOFJQU-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine (CID 115726054) is 4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine is CSC(C)(C)CNC(C)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine?
The InChIKey is VYRAFWSSVOFJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-7(5-9(10,11)12)13-6-8(2,3)14-4/h7,13H,5-6H2,1-4H3.
What are the key properties of 4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine?
4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine has a molecular weight of 229.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(2-methyl-2-methylsulfanylpropyl)butan-2-amine is sourced from PubChem (CID 115726054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).