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

C9H18F3NS — CID 62578450

IUPAC2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCCCSC(C)CNCC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-3-4-5-14-8(2)6-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyYKKDDUYTVSRZKA-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.06
Rot. Bonds7

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

2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 62578450) has the molecular formula C9H18F3NS and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID62578450
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC Name2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCCCSC(C)CNCC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-3-4-5-14-8(2)6-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyYKKDDUYTVSRZKA-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 62578450) is 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is CCCCSC(C)CNCC(F)(F)F.
What is the InChIKey of 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is YKKDDUYTVSRZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-3-4-5-14-8(2)6-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3.
What are the key properties of 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 229.31 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 62578450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).