3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine

C9H18F3NO2S — CID 81194668

IUPAC3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)CCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-8(3-4-13)16(14)6-2-5-15-7-9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyKXDWAJJMYRJJLH-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.44
Rot. Bonds8

About 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine

3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine (PubChem CID 81194668) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine
PubChem CID81194668
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)CCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-8(3-4-13)16(14)6-2-5-15-7-9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyKXDWAJJMYRJJLH-UHFFFAOYSA-N
XLogP1.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine (CID 81194668) is 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine is CC(CCN)S(=O)CCCOCC(F)(F)F.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine?
The InChIKey is KXDWAJJMYRJJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-8(3-4-13)16(14)6-2-5-15-7-9(10,11)12/h8H,2-7,13H2,1H3.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine?
3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine has a molecular weight of 261.31 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]butan-1-amine is sourced from PubChem (CID 81194668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).