N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine

C6H12F3NS — CID 115905478

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine
SMILESCC(C)NCCSC(F)(F)F
InChIInChI=1S/C6H12F3NS/c1-5(2)10-3-4-11-6(7,8)9/h5,10H,3-4H2,1-2H3
InChIKeyLITXLCWDMYBRBR-UHFFFAOYSA-N
MW187.23 g/mol
LogP2.24
Rot. Bonds4

About N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine

N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine (PubChem CID 115905478) has the molecular formula C6H12F3NS and a molecular weight of 187.23 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine
PubChem CID115905478
Molecular FormulaC6H12F3NS
Molecular Weight187.23 g/mol
Exact Mass187.06
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine
SMILESCC(C)NCCSC(F)(F)F
InChIInChI=1S/C6H12F3NS/c1-5(2)10-3-4-11-6(7,8)9/h5,10H,3-4H2,1-2H3
InChIKeyLITXLCWDMYBRBR-UHFFFAOYSA-N
XLogP2.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 52.24
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 N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine (CID 115905478) is N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine is CC(C)NCCSC(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine?
The InChIKey is LITXLCWDMYBRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NS/c1-5(2)10-3-4-11-6(7,8)9/h5,10H,3-4H2,1-2H3.
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine?
N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine has a molecular weight of 187.23 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine is sourced from PubChem (CID 115905478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).