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

C7H9F3N2OS — CID 106921772

IUPAC4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-2-amine
SMILESCC(N)C(Sc1ncco1)C(F)(F)F
InChIInChI=1S/C7H9F3N2OS/c1-4(11)5(7(8,9)10)14-6-12-2-3-13-6/h2-5H,11H2,1H3
InChIKeyNXOGYIDLMQJDGF-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.04
Rot. Bonds3

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

4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-2-amine (PubChem CID 106921772) 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-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-2-amine
PubChem CID106921772
Molecular FormulaC7H9F3N2OS
Molecular Weight226.22 g/mol
Exact Mass226.04
IUPAC Name4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-2-amine
SMILESCC(N)C(Sc1ncco1)C(F)(F)F
InChIInChI=1S/C7H9F3N2OS/c1-4(11)5(7(8,9)10)14-6-12-2-3-13-6/h2-5H,11H2,1H3
InChIKeyNXOGYIDLMQJDGF-UHFFFAOYSA-N
XLogP2.04
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.04
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-2-amine?
The IUPAC name of 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-2-amine (CID 106921772) is 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-2-amine is CC(N)C(Sc1ncco1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-2-amine?
The InChIKey is NXOGYIDLMQJDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2OS/c1-4(11)5(7(8,9)10)14-6-12-2-3-13-6/h2-5H,11H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-2-amine?
4,4,4-trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-2-amine has a molecular weight of 226.22 g/mol, XLogP of 2.04, 3 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-2-amine is sourced from PubChem (CID 106921772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).