2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine

C9H18F3NS — CID 115710758

IUPAC2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
SMILESCCC(NCCSC(F)(F)F)C(C)C
InChIInChI=1S/C9H18F3NS/c1-4-8(7(2)3)13-5-6-14-9(10,11)12/h7-8,13H,4-6H2,1-3H3
InChIKeyDTVXYLDNTVNZMM-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.26
Rot. Bonds6

About 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine

2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine (PubChem CID 115710758) has the molecular formula C9H18F3NS and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
PubChem CID115710758
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC Name2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
SMILESCCC(NCCSC(F)(F)F)C(C)C
InChIInChI=1S/C9H18F3NS/c1-4-8(7(2)3)13-5-6-14-9(10,11)12/h7-8,13H,4-6H2,1-3H3
InChIKeyDTVXYLDNTVNZMM-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-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 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine?
The IUPAC name of 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine (CID 115710758) is 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine.
What is the SMILES notation for 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine?
The canonical SMILES for 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine is CCC(NCCSC(F)(F)F)C(C)C.
What is the InChIKey of 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine?
The InChIKey is DTVXYLDNTVNZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-4-8(7(2)3)13-5-6-14-9(10,11)12/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine?
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine has a molecular weight of 229.31 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine is sourced from PubChem (CID 115710758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).