2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

C9H18F3NS — CID 62578833

IUPAC2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCC(C)SC(C)CNCC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-4-7(2)14-8(3)5-13-6-9(10,11)12/h7-8,13H,4-6H2,1-3H3
InChIKeyFSCKHLMJNPFSCF-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.06
Rot. Bonds6

About 2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 62578833) has the molecular formula C9H18F3NS and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID62578833
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC Name2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCC(C)SC(C)CNCC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-4-7(2)14-8(3)5-13-6-9(10,11)12/h7-8,13H,4-6H2,1-3H3
InChIKeyFSCKHLMJNPFSCF-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 62578833) is 2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is CCC(C)SC(C)CNCC(F)(F)F.
What is the InChIKey of 2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is FSCKHLMJNPFSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-4-7(2)14-8(3)5-13-6-9(10,11)12/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 229.31 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 62578833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).