3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine

C20H21F4N3O — CID 87916629

IUPAC3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine
SMILESNc1ccc2[nH]cc(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c2c1
InChIInChI=1S/C20H21F4N3O/c21-19(22)20(23,24)12-28-16-3-1-2-13(8-16)10-26-7-6-14-11-27-18-5-4-15(25)9-17(14)18/h1-5,8-9,11,19,26-27H,6-7,10,12,25H2
InChIKeyRXTWRFNAIXPAJQ-UHFFFAOYSA-N
MW395.40 g/mol
LogP4.36
Rot. Bonds9

About 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine

3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine (PubChem CID 87916629) has the molecular formula C20H21F4N3O and a molecular weight of 395.40 g/mol. Its IUPAC name is 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine.

Molecular Properties

Compound Name3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine
PubChem CID87916629
Molecular FormulaC20H21F4N3O
Molecular Weight395.40 g/mol
Exact Mass395.16
IUPAC Name3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine
SMILESNc1ccc2[nH]cc(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c2c1
InChIInChI=1S/C20H21F4N3O/c21-19(22)20(23,24)12-28-16-3-1-2-13(8-16)10-26-7-6-14-11-27-18-5-4-15(25)9-17(14)18/h1-5,8-9,11,19,26-27H,6-7,10,12,25H2
InChIKeyRXTWRFNAIXPAJQ-UHFFFAOYSA-N
XLogP4.36
TPSA63.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 87916674
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
N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline
CID 21071646
3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid
CID 21071648
2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine
CID 86612281
2-(5-methoxy-1H-indol-3-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 21071638
2-(1H-indol-3-yl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295021
2-[6-fluoro-1-(4-fluorophenyl)sulfonylindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 42633042
2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 162606466

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine?
The IUPAC name of 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine (CID 87916629) is 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine.
What is the SMILES notation for 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine?
The canonical SMILES for 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine is Nc1ccc2[nH]cc(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c2c1.
What is the InChIKey of 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine?
The InChIKey is RXTWRFNAIXPAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O/c21-19(22)20(23,24)12-28-16-3-1-2-13(8-16)10-26-7-6-14-11-27-18-5-4-15(25)9-17(14)18/h1-5,8-9,11,19,26-27H,6-7,10,12,25H2.
What are the key properties of 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine?
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine has a molecular weight of 395.40 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine is sourced from PubChem (CID 87916629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).