2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine

C9H18F3NS — CID 103698647

IUPAC2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
SMILESCCC(C)(C)CNCCSC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-4-8(2,3)7-13-5-6-14-9(10,11)12/h13H,4-7H2,1-3H3
InChIKeyYOROJUULCPCMGY-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.27
Rot. Bonds6

About 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine

2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine (PubChem CID 103698647) has the molecular formula C9H18F3NS and a molecular weight of 229.31 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
PubChem CID103698647
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC Name2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
SMILESCCC(C)(C)CNCCSC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-4-8(2,3)7-13-5-6-14-9(10,11)12/h13H,4-7H2,1-3H3
InChIKeyYOROJUULCPCMGY-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
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 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The IUPAC name of 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine (CID 103698647) is 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine.
What is the SMILES notation for 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The canonical SMILES for 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine is CCC(C)(C)CNCCSC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The InChIKey is YOROJUULCPCMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-4-8(2,3)7-13-5-6-14-9(10,11)12/h13H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine has a molecular weight of 229.31 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine is sourced from PubChem (CID 103698647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).