3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine

C6H13F2NS — CID 142607573

IUPAC3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine
SMILESCNCCCSCC(F)F
InChIInChI=1S/C6H13F2NS/c1-9-3-2-4-10-5-6(7)8/h6,9H,2-5H2,1H3
InChIKeyKJNBSVBVSAKEHY-UHFFFAOYSA-N
MW169.24 g/mol
LogP1.59
Rot. Bonds6

About 3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine

3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine (PubChem CID 142607573) has the molecular formula C6H13F2NS and a molecular weight of 169.24 g/mol. Its IUPAC name is 3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine
PubChem CID142607573
Molecular FormulaC6H13F2NS
Molecular Weight169.24 g/mol
Exact Mass169.07
IUPAC Name3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine
SMILESCNCCCSCC(F)F
InChIInChI=1S/C6H13F2NS/c1-9-3-2-4-10-5-6(7)8/h6,9H,2-5H2,1H3
InChIKeyKJNBSVBVSAKEHY-UHFFFAOYSA-N
XLogP1.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 51.59
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 3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine?
The IUPAC name of 3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine (CID 142607573) is 3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine is CNCCCSCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine?
The InChIKey is KJNBSVBVSAKEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F2NS/c1-9-3-2-4-10-5-6(7)8/h6,9H,2-5H2,1H3.
What are the key properties of 3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine?
3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine has a molecular weight of 169.24 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine is sourced from PubChem (CID 142607573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).