4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine

C7H9F3N2OS — CID 106923800

IUPAC4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine
SMILESNCCC(Sc1ncco1)C(F)(F)F
InChIInChI=1S/C7H9F3N2OS/c8-7(9,10)5(1-2-11)14-6-12-3-4-13-6/h3-5H,1-2,11H2
InChIKeyLGFLWEZOXVCHHN-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.05
Rot. Bonds4

About 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine

4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine (PubChem CID 106923800) has the molecular formula C7H9F3N2OS and a molecular weight of 226.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine
PubChem CID106923800
Molecular FormulaC7H9F3N2OS
Molecular Weight226.22 g/mol
Exact Mass226.04
IUPAC Name4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine
SMILESNCCC(Sc1ncco1)C(F)(F)F
InChIInChI=1S/C7H9F3N2OS/c8-7(9,10)5(1-2-11)14-6-12-3-4-13-6/h3-5H,1-2,11H2
InChIKeyLGFLWEZOXVCHHN-UHFFFAOYSA-N
XLogP2.05
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine (CID 106923800) is 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine is NCCC(Sc1ncco1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine?
The InChIKey is LGFLWEZOXVCHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2OS/c8-7(9,10)5(1-2-11)14-6-12-3-4-13-6/h3-5H,1-2,11H2.
What are the key properties of 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine?
4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine has a molecular weight of 226.22 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-1-amine is sourced from PubChem (CID 106923800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).