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

C20H18F4N2O — CID 131986451

IUPAC2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine
SMILESF/C(=C/Oc1cccc(CNCCc2c[nH]c3cc(F)ccc23)c1)C(F)F
InChIInChI=1S/C20H18F4N2O/c21-15-4-5-17-14(11-26-19(17)9-15)6-7-25-10-13-2-1-3-16(8-13)27-12-18(22)20(23)24/h1-5,8-9,11-12,20,25-26H,6-7,10H2/b18-12+
InChIKeyTVCZRSNVWYMXMJ-LDADJPATSA-N
MW378.37 g/mol
LogP5.09
Rot. Bonds8

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

2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine (PubChem CID 131986451) has the molecular formula C20H18F4N2O and a molecular weight of 378.37 g/mol. Its IUPAC name is 2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine
PubChem CID131986451
Molecular FormulaC20H18F4N2O
Molecular Weight378.37 g/mol
Exact Mass378.14
IUPAC Name2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine
SMILESF/C(=C/Oc1cccc(CNCCc2c[nH]c3cc(F)ccc23)c1)C(F)F
InChIInChI=1S/C20H18F4N2O/c21-15-4-5-17-14(11-26-19(17)9-15)6-7-25-10-13-2-1-3-16(8-13)27-12-18(22)20(23)24/h1-5,8-9,11-12,20,25-26H,6-7,10H2/b18-12+
InChIKeyTVCZRSNVWYMXMJ-LDADJPATSA-N
XLogP5.09
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.37
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 145379953
2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine
CID 86612281
3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid
CID 21071648
2-(1H-indol-3-yl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295021
2-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477720
2-(3-bromophenyl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]acetamide
CID 113083740
2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine
CID 17213616
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine
CID 141399468
N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111887666
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine
CID 87916629
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 49408649
2,6-difluoro-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]benzamide
CID 49408660

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine?
The IUPAC name of 2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine (CID 131986451) is 2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine?
The canonical SMILES for 2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine is F/C(=C/Oc1cccc(CNCCc2c[nH]c3cc(F)ccc23)c1)C(F)F.
What is the InChIKey of 2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine?
The InChIKey is TVCZRSNVWYMXMJ-LDADJPATSA-N. The full InChI is InChI=1S/C20H18F4N2O/c21-15-4-5-17-14(11-26-19(17)9-15)6-7-25-10-13-2-1-3-16(8-13)27-12-18(22)20(23)24/h1-5,8-9,11-12,20,25-26H,6-7,10H2/b18-12+.
What are the key properties of 2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine?
2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine has a molecular weight of 378.37 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 131986451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).