4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine

C8H12F3N3S — CID 43753403

IUPAC4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine
SMILESCn1ccnc1SC(CCN)C(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-14-5-4-13-7(14)15-6(2-3-12)8(9,10)11/h4-6H,2-3,12H2,1H3
InChIKeyXEDOKCCLCVOZTQ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.79
Rot. Bonds4

About 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine

4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine (PubChem CID 43753403) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine
PubChem CID43753403
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine
SMILESCn1ccnc1SC(CCN)C(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-14-5-4-13-7(14)15-6(2-3-12)8(9,10)11/h4-6H,2-3,12H2,1H3
InChIKeyXEDOKCCLCVOZTQ-UHFFFAOYSA-N
XLogP1.79
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-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

Related Compounds

3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanenitrile
CID 658702
Butyl imidazole-1-carbodithioate
CID 76324392
1H-Imidazole, 2-[(difluoromethyl)thio]-1-methyl-
CID 89602358
2-[(1-methyl-1H-imidazol-2-yl)thio]ethanamine
CID 4962504
2-(1-Chloro-2,2,2-trifluoroethyl)sulfanyl-1-methylimidazole
CID 134857119
3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium iodide
CID 139203393
3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-1H-imidazol-3-ium chloride
CID 139203395
1-Methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-1-ium iodide
CID 139203398
(3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium
CID 164673828
1-Methyl-2-(2-propen-1-ylthio)-1H-imidazole
CID 10964730
1-methyl-2-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]imidazole
CID 23658977
Nakimpzufzrnfl-uhfffaoysa-
CID 3050298

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine (CID 43753403) is 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine is Cn1ccnc1SC(CCN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine?
The InChIKey is XEDOKCCLCVOZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-14-5-4-13-7(14)15-6(2-3-12)8(9,10)11/h4-6H,2-3,12H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine?
4,4,4-trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine has a molecular weight of 239.27 g/mol, XLogP of 1.79, 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-methylimidazol-2-yl)sulfanylbutan-1-amine is sourced from PubChem (CID 43753403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).