2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine

C9H18F3NS — CID 103920476

IUPAC2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
SMILESCCCC(C)CNCCSC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-3-4-8(2)7-13-5-6-14-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeySKEWCJGOPCSQME-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.27
Rot. Bonds7

About 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine

2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine (PubChem CID 103920476) 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-1-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
PubChem CID103920476
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC Name2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
SMILESCCCC(C)CNCCSC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-3-4-8(2)7-13-5-6-14-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeySKEWCJGOPCSQME-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
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-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine?
The IUPAC name of 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine (CID 103920476) is 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine.
What is the SMILES notation for 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine?
The canonical SMILES for 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine is CCCC(C)CNCCSC(F)(F)F.
What is the InChIKey of 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine?
The InChIKey is SKEWCJGOPCSQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-3-4-8(2)7-13-5-6-14-9(10,11)12/h8,13H,3-7H2,1-2H3.
What are the key properties of 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine?
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine has a molecular weight of 229.31 g/mol, XLogP of 3.27, 7 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-1-amine is sourced from PubChem (CID 103920476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).