4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine

C9H16F3NOS — CID 79963532

IUPAC4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine
SMILESCNC(CCC(F)(F)F)C1CSCCO1
InChIInChI=1S/C9H16F3NOS/c1-13-7(2-3-9(10,11)12)8-6-15-5-4-14-8/h7-8,13H,2-6H2,1H3
InChIKeyBHYOJSIATVHUIV-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.05
Rot. Bonds4

About 4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine

4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine (PubChem CID 79963532) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine
PubChem CID79963532
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC Name4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine
SMILESCNC(CCC(F)(F)F)C1CSCCO1
InChIInChI=1S/C9H16F3NOS/c1-13-7(2-3-9(10,11)12)8-6-15-5-4-14-8/h7-8,13H,2-6H2,1H3
InChIKeyBHYOJSIATVHUIV-UHFFFAOYSA-N
XLogP2.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine (CID 79963532) is 4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine is CNC(CCC(F)(F)F)C1CSCCO1.
What is the InChIKey of 4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine?
The InChIKey is BHYOJSIATVHUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-13-7(2-3-9(10,11)12)8-6-15-5-4-14-8/h7-8,13H,2-6H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine?
4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine has a molecular weight of 243.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-methyl-1-(1,4-oxathian-2-yl)butan-1-amine is sourced from PubChem (CID 79963532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).