2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine

C26H24F4N2O — CID 87916674

IUPAC2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
SMILESFC(F)C(F)(F)COc1cccc(CNCCc2c[nH]c3ccc(-c4ccccc4)cc23)c1
InChIInChI=1S/C26H24F4N2O/c27-25(28)26(29,30)17-33-22-8-4-5-18(13-22)15-31-12-11-21-16-32-24-10-9-20(14-23(21)24)19-6-2-1-3-7-19/h1-10,13-14,16,25,31-32H,11-12,15,17H2
InChIKeyGBAJRRFBCIAYLP-UHFFFAOYSA-N
MW456.48 g/mol
LogP6.45
Rot. Bonds10

About 2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine

2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine (PubChem CID 87916674) has the molecular formula C26H24F4N2O and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
PubChem CID87916674
Molecular FormulaC26H24F4N2O
Molecular Weight456.48 g/mol
Exact Mass456.18
IUPAC Name2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
SMILESFC(F)C(F)(F)COc1cccc(CNCCc2c[nH]c3ccc(-c4ccccc4)cc23)c1
InChIInChI=1S/C26H24F4N2O/c27-25(28)26(29,30)17-33-22-8-4-5-18(13-22)15-31-12-11-21-16-32-24-10-9-20(14-23(21)24)19-6-2-1-3-7-19/h1-10,13-14,16,25,31-32H,11-12,15,17H2
InChIKeyGBAJRRFBCIAYLP-UHFFFAOYSA-N
XLogP6.45
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine
CID 87916629
ethyl 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-5-carboxylate
CID 87916602
ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 145379953
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile
CID 87916611
N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 87916652
2-(1H-indol-3-yl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295021
3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid
CID 21071648
N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline
CID 21071646
2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 21071640
2-(5-methoxy-1H-indol-3-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 21071638
2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine
CID 86612281
2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine
CID 17213616

Frequently Asked Questions

What is the IUPAC name of 2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The IUPAC name of 2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine (CID 87916674) is 2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine is FC(F)C(F)(F)COc1cccc(CNCCc2c[nH]c3ccc(-c4ccccc4)cc23)c1.
What is the InChIKey of 2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The InChIKey is GBAJRRFBCIAYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N2O/c27-25(28)26(29,30)17-33-22-8-4-5-18(13-22)15-31-12-11-21-16-32-24-10-9-20(14-23(21)24)19-6-2-1-3-7-19/h1-10,13-14,16,25,31-32H,11-12,15,17H2.
What are the key properties of 2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine has a molecular weight of 456.48 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 87916674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).