4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine

C12H13F3N2OS — CID 106704842

IUPAC4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine
SMILESCSc1cc(N)cc2c1ccn2COCC(F)(F)F
InChIInChI=1S/C12H13F3N2OS/c1-19-11-5-8(16)4-10-9(11)2-3-17(10)7-18-6-12(13,14)15/h2-5H,6-7,16H2,1H3
InChIKeyYSYVEKWKMHCVPO-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.48
Rot. Bonds4

About 4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine

4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine (PubChem CID 106704842) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine.

Molecular Properties

Compound Name4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine
PubChem CID106704842
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine
SMILESCSc1cc(N)cc2c1ccn2COCC(F)(F)F
InChIInChI=1S/C12H13F3N2OS/c1-19-11-5-8(16)4-10-9(11)2-3-17(10)7-18-6-12(13,14)15/h2-5H,6-7,16H2,1H3
InChIKeyYSYVEKWKMHCVPO-UHFFFAOYSA-N
XLogP3.48
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-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-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine?
The IUPAC name of 4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine (CID 106704842) is 4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine.
What is the SMILES notation for 4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine?
The canonical SMILES for 4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine is CSc1cc(N)cc2c1ccn2COCC(F)(F)F.
What is the InChIKey of 4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine?
The InChIKey is YSYVEKWKMHCVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-19-11-5-8(16)4-10-9(11)2-3-17(10)7-18-6-12(13,14)15/h2-5H,6-7,16H2,1H3.
What are the key properties of 4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine?
4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine has a molecular weight of 290.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(2,2,2-trifluoroethoxymethyl)indol-6-amine is sourced from PubChem (CID 106704842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).