3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine

C13H16F3NOS — CID 105356650

IUPAC3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC1SCc2ccc(OC(F)(F)F)cc2C1NC
InChIInChI=1S/C13H16F3NOS/c1-3-11-12(17-2)10-6-9(18-13(14,15)16)5-4-8(10)7-19-11/h4-6,11-12,17H,3,7H2,1-2H3
InChIKeyPSQIVDBKYWCCIB-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.87
Rot. Bonds3

About 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine

3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356650) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356650
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC1SCc2ccc(OC(F)(F)F)cc2C1NC
InChIInChI=1S/C13H16F3NOS/c1-3-11-12(17-2)10-6-9(18-13(14,15)16)5-4-8(10)7-19-11/h4-6,11-12,17H,3,7H2,1-2H3
InChIKeyPSQIVDBKYWCCIB-UHFFFAOYSA-N
XLogP3.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-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 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356650) is 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine is CCC1SCc2ccc(OC(F)(F)F)cc2C1NC.
What is the InChIKey of 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is PSQIVDBKYWCCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-3-11-12(17-2)10-6-9(18-13(14,15)16)5-4-8(10)7-19-11/h4-6,11-12,17H,3,7H2,1-2H3.
What are the key properties of 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine?
3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 291.34 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).