2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine

C20H19F5N2 — CID 86612281

IUPAC2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine
SMILESFc1ccc2c(CCNCc3cccc(CC(F)(F)C(F)F)c3)c[nH]c2c1
InChIInChI=1S/C20H19F5N2/c21-16-4-5-17-15(12-27-18(17)9-16)6-7-26-11-14-3-1-2-13(8-14)10-20(24,25)19(22)23/h1-5,8-9,12,19,26-27H,6-7,10-11H2
InChIKeyZYPVVJZQNXBWRZ-UHFFFAOYSA-N
MW382.38 g/mol
LogP5.08
Rot. Bonds8

About 2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine

2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine (PubChem CID 86612281) has the molecular formula C20H19F5N2 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine
PubChem CID86612281
Molecular FormulaC20H19F5N2
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Name2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine
SMILESFc1ccc2c(CCNCc3cccc(CC(F)(F)C(F)F)c3)c[nH]c2c1
InChIInChI=1S/C20H19F5N2/c21-16-4-5-17-15(12-27-18(17)9-16)6-7-26-11-14-3-1-2-13(8-14)10-20(24,25)19(22)23/h1-5,8-9,12,19,26-27H,6-7,10-11H2
InChIKeyZYPVVJZQNXBWRZ-UHFFFAOYSA-N
XLogP5.08
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine (CID 86612281) is 2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine is Fc1ccc2c(CCNCc3cccc(CC(F)(F)C(F)F)c3)c[nH]c2c1.
What is the InChIKey of 2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine?
The InChIKey is ZYPVVJZQNXBWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N2/c21-16-4-5-17-15(12-27-18(17)9-16)6-7-26-11-14-3-1-2-13(8-14)10-20(24,25)19(22)23/h1-5,8-9,12,19,26-27H,6-7,10-11H2.
What are the key properties of 2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine?
2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine has a molecular weight of 382.38 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 86612281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).