4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine

C12H13F3N2S — CID 78996561

IUPAC4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine
SMILESCSc1cc(N)cc2c1ccn2CCC(F)(F)F
InChIInChI=1S/C12H13F3N2S/c1-18-11-7-8(16)6-10-9(11)2-4-17(10)5-3-12(13,14)15/h2,4,6-7H,3,5,16H2,1H3
InChIKeyREPHDTIWTZGPKA-UHFFFAOYSA-N
MW274.31 g/mol
LogP3.90
Rot. Bonds3

About 4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine

4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine (PubChem CID 78996561) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine.

Molecular Properties

Compound Name4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine
PubChem CID78996561
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC Name4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine
SMILESCSc1cc(N)cc2c1ccn2CCC(F)(F)F
InChIInChI=1S/C12H13F3N2S/c1-18-11-7-8(16)6-10-9(11)2-4-17(10)5-3-12(13,14)15/h2,4,6-7H,3,5,16H2,1H3
InChIKeyREPHDTIWTZGPKA-UHFFFAOYSA-N
XLogP3.90
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine?
The IUPAC name of 4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine (CID 78996561) is 4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine.
What is the SMILES notation for 4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine?
The canonical SMILES for 4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine is CSc1cc(N)cc2c1ccn2CCC(F)(F)F.
What is the InChIKey of 4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine?
The InChIKey is REPHDTIWTZGPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c1-18-11-7-8(16)6-10-9(11)2-4-17(10)5-3-12(13,14)15/h2,4,6-7H,3,5,16H2,1H3.
What are the key properties of 4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine?
4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine has a molecular weight of 274.31 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine is sourced from PubChem (CID 78996561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).