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

C13H15F3N2S — CID 78996558

IUPAC4-ethylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine
SMILESCCSc1cc(N)cc2c1ccn2CCC(F)(F)F
InChIInChI=1S/C13H15F3N2S/c1-2-19-12-8-9(17)7-11-10(12)3-5-18(11)6-4-13(14,15)16/h3,5,7-8H,2,4,6,17H2,1H3
InChIKeyCETIFZKSRCBGNW-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.29
Rot. Bonds4

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

4-ethylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine (PubChem CID 78996558) has the molecular formula C13H15F3N2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-ethylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine
PubChem CID78996558
Molecular FormulaC13H15F3N2S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name4-ethylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine
SMILESCCSc1cc(N)cc2c1ccn2CCC(F)(F)F
InChIInChI=1S/C13H15F3N2S/c1-2-19-12-8-9(17)7-11-10(12)3-5-18(11)6-4-13(14,15)16/h3,5,7-8H,2,4,6,17H2,1H3
InChIKeyCETIFZKSRCBGNW-UHFFFAOYSA-N
XLogP4.29
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.29
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-ethylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine?
The IUPAC name of 4-ethylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine (CID 78996558) is 4-ethylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine.
What is the SMILES notation for 4-ethylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine?
The canonical SMILES for 4-ethylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine is CCSc1cc(N)cc2c1ccn2CCC(F)(F)F.
What is the InChIKey of 4-ethylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine?
The InChIKey is CETIFZKSRCBGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2S/c1-2-19-12-8-9(17)7-11-10(12)3-5-18(11)6-4-13(14,15)16/h3,5,7-8H,2,4,6,17H2,1H3.
What are the key properties of 4-ethylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine?
4-ethylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine has a molecular weight of 288.34 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-1-(3,3,3-trifluoropropyl)indol-6-amine is sourced from PubChem (CID 78996558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).