3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine

C7H14F3NS — CID 58684226

IUPAC3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
SMILESNCCCSCCCC(F)(F)F
InChIInChI=1S/C7H14F3NS/c8-7(9,10)3-1-5-12-6-2-4-11/h1-6,11H2
InChIKeyQRYKAFZUBHITHY-UHFFFAOYSA-N
MW201.26 g/mol
LogP2.41
Rot. Bonds6

About 3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine

3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine (PubChem CID 58684226) has the molecular formula C7H14F3NS and a molecular weight of 201.26 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
PubChem CID58684226
Molecular FormulaC7H14F3NS
Molecular Weight201.26 g/mol
Exact Mass201.08
IUPAC Name3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
SMILESNCCCSCCCC(F)(F)F
InChIInChI=1S/C7H14F3NS/c8-7(9,10)3-1-5-12-6-2-4-11/h1-6,11H2
InChIKeyQRYKAFZUBHITHY-UHFFFAOYSA-N
XLogP2.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.26
LogP ≤ 52.41
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-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
The IUPAC name of 3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine (CID 58684226) is 3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine.
What is the SMILES notation for 3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
The canonical SMILES for 3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine is NCCCSCCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
The InChIKey is QRYKAFZUBHITHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NS/c8-7(9,10)3-1-5-12-6-2-4-11/h1-6,11H2.
What are the key properties of 3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine has a molecular weight of 201.26 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine is sourced from PubChem (CID 58684226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).