4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine

C9H16F3NS — CID 105156385

IUPAC4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine
SMILESCNC(CCC(F)(F)F)C1CCSC1
InChIInChI=1S/C9H16F3NS/c1-13-8(2-4-9(10,11)12)7-3-5-14-6-7/h7-8,13H,2-6H2,1H3
InChIKeyDRRTXOHFBSLFMR-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.67
Rot. Bonds4

About 4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine

4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine (PubChem CID 105156385) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine
PubChem CID105156385
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC Name4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine
SMILESCNC(CCC(F)(F)F)C1CCSC1
InChIInChI=1S/C9H16F3NS/c1-13-8(2-4-9(10,11)12)7-3-5-14-6-7/h7-8,13H,2-6H2,1H3
InChIKeyDRRTXOHFBSLFMR-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,4,4-trifluoro-N-methyl-1-(thiolan-3-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-(thiolan-3-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine (CID 105156385) is 4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine is CNC(CCC(F)(F)F)C1CCSC1.
What is the InChIKey of 4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine?
The InChIKey is DRRTXOHFBSLFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c1-13-8(2-4-9(10,11)12)7-3-5-14-6-7/h7-8,13H,2-6H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine?
4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine has a molecular weight of 227.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-methyl-1-(thiolan-3-yl)butan-1-amine is sourced from PubChem (CID 105156385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).