N-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine

C10H20F3NS — CID 115888925

IUPACN-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCCSC(C)(C)C
InChIInChI=1S/C10H20F3NS/c1-8(7-10(11,12)13)14-5-6-15-9(2,3)4/h8,14H,5-7H2,1-4H3
InChIKeyNHQGQZXNRNBVMC-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.45
Rot. Bonds5

About N-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine

N-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine (PubChem CID 115888925) has the molecular formula C10H20F3NS and a molecular weight of 243.34 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine
PubChem CID115888925
Molecular FormulaC10H20F3NS
Molecular Weight243.34 g/mol
Exact Mass243.13
IUPAC NameN-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCCSC(C)(C)C
InChIInChI=1S/C10H20F3NS/c1-8(7-10(11,12)13)14-5-6-15-9(2,3)4/h8,14H,5-7H2,1-4H3
InChIKeyNHQGQZXNRNBVMC-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine (CID 115888925) is N-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine is CC(CC(F)(F)F)NCCSC(C)(C)C.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine?
The InChIKey is NHQGQZXNRNBVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3NS/c1-8(7-10(11,12)13)14-5-6-15-9(2,3)4/h8,14H,5-7H2,1-4H3.
What are the key properties of N-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine?
N-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine has a molecular weight of 243.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 115888925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).