3-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine

C7H12F3NS — CID 58685089

IUPAC3-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine
SMILESNCCCSCCC(F)=C(F)F
InChIInChI=1S/C7H12F3NS/c8-6(7(9)10)2-5-12-4-1-3-11/h1-5,11H2
InChIKeyBTOWFGRCGPTJST-UHFFFAOYSA-N
MW199.24 g/mol
LogP2.54
Rot. Bonds6

About 3-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine

3-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine (PubChem CID 58685089) has the molecular formula C7H12F3NS and a molecular weight of 199.24 g/mol. Its IUPAC name is 3-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name3-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine
PubChem CID58685089
Molecular FormulaC7H12F3NS
Molecular Weight199.24 g/mol
Exact Mass199.06
IUPAC Name3-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine
SMILESNCCCSCCC(F)=C(F)F
InChIInChI=1S/C7H12F3NS/c8-6(7(9)10)2-5-12-4-1-3-11/h1-5,11H2
InChIKeyBTOWFGRCGPTJST-UHFFFAOYSA-N
XLogP2.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 52.54
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-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine?
The IUPAC name of 3-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine (CID 58685089) is 3-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine.
What is the SMILES notation for 3-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine?
The canonical SMILES for 3-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine is NCCCSCCC(F)=C(F)F.
What is the InChIKey of 3-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine?
The InChIKey is BTOWFGRCGPTJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NS/c8-6(7(9)10)2-5-12-4-1-3-11/h1-5,11H2.
What are the key properties of 3-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine?
3-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine has a molecular weight of 199.24 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4-trifluorobut-3-enylsulfanyl)propan-1-amine is sourced from PubChem (CID 58685089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).