2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine

C9H18F3NS — CID 62576950

IUPAC2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(C)CSC(C)CNCC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-7(2)5-14-8(3)4-13-6-9(10,11)12/h7-8,13H,4-6H2,1-3H3
InChIKeyYYQOFZBVIAAOAN-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.92
Rot. Bonds6

About 2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine

2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 62576950) has the molecular formula C9H18F3NS and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID62576950
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC Name2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(C)CSC(C)CNCC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-7(2)5-14-8(3)4-13-6-9(10,11)12/h7-8,13H,4-6H2,1-3H3
InChIKeyYYQOFZBVIAAOAN-UHFFFAOYSA-N
XLogP2.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 62576950) is 2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine is CC(C)CSC(C)CNCC(F)(F)F.
What is the InChIKey of 2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is YYQOFZBVIAAOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-7(2)5-14-8(3)4-13-6-9(10,11)12/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 229.31 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 62576950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).