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

C7H12F3NOS — CID 58684604

IUPAC3-(3,4,4-trifluorobut-3-enylsulfinyl)propan-1-amine
SMILESNCCCS(=O)CCC(F)=C(F)F
InChIInChI=1S/C7H12F3NOS/c8-6(7(9)10)2-5-13(12)4-1-3-11/h1-5,11H2
InChIKeyXFDJJWMBJWIAEW-UHFFFAOYSA-N
MW215.24 g/mol
LogP1.55
Rot. Bonds6

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

3-(3,4,4-trifluorobut-3-enylsulfinyl)propan-1-amine (PubChem CID 58684604) has the molecular formula C7H12F3NOS and a molecular weight of 215.24 g/mol. Its IUPAC name is 3-(3,4,4-trifluorobut-3-enylsulfinyl)propan-1-amine.

Molecular Properties

Compound Name3-(3,4,4-trifluorobut-3-enylsulfinyl)propan-1-amine
PubChem CID58684604
Molecular FormulaC7H12F3NOS
Molecular Weight215.24 g/mol
Exact Mass215.06
IUPAC Name3-(3,4,4-trifluorobut-3-enylsulfinyl)propan-1-amine
SMILESNCCCS(=O)CCC(F)=C(F)F
InChIInChI=1S/C7H12F3NOS/c8-6(7(9)10)2-5-13(12)4-1-3-11/h1-5,11H2
InChIKeyXFDJJWMBJWIAEW-UHFFFAOYSA-N
XLogP1.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4-trifluorobut-3-enylsulfinyl)propan-1-amine?
The IUPAC name of 3-(3,4,4-trifluorobut-3-enylsulfinyl)propan-1-amine (CID 58684604) is 3-(3,4,4-trifluorobut-3-enylsulfinyl)propan-1-amine.
What is the SMILES notation for 3-(3,4,4-trifluorobut-3-enylsulfinyl)propan-1-amine?
The canonical SMILES for 3-(3,4,4-trifluorobut-3-enylsulfinyl)propan-1-amine is NCCCS(=O)CCC(F)=C(F)F.
What is the InChIKey of 3-(3,4,4-trifluorobut-3-enylsulfinyl)propan-1-amine?
The InChIKey is XFDJJWMBJWIAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NOS/c8-6(7(9)10)2-5-13(12)4-1-3-11/h1-5,11H2.
What are the key properties of 3-(3,4,4-trifluorobut-3-enylsulfinyl)propan-1-amine?
3-(3,4,4-trifluorobut-3-enylsulfinyl)propan-1-amine has a molecular weight of 215.24 g/mol, XLogP of 1.55, 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-enylsulfinyl)propan-1-amine is sourced from PubChem (CID 58684604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).