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

C22H25F5N2O — CID 145379953

IUPACethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
SMILESCC.Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1
InChIInChI=1S/C20H19F5N2O.C2H6/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23;1-2/h1-5,8-9,11,19,26-27H,6-7,10,12H2;1-2H3
InChIKeyNXCHFTOWZPIYRW-UHFFFAOYSA-N
MW428.45 g/mol
LogP5.94
Rot. Bonds9

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

ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine (PubChem CID 145379953) has the molecular formula C22H25F5N2O and a molecular weight of 428.45 g/mol. Its IUPAC name is ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Nameethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
PubChem CID145379953
Molecular FormulaC22H25F5N2O
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Nameethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
SMILESCC.Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1
InChIInChI=1S/C20H19F5N2O.C2H6/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23;1-2/h1-5,8-9,11,19,26-27H,6-7,10,12H2;1-2H3
InChIKeyNXCHFTOWZPIYRW-UHFFFAOYSA-N
XLogP5.94
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 55.94
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

2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine
CID 86612281
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine
CID 87916629
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
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile
CID 87916611
2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 162606466
2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine
CID 131986451
3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid
CID 21071648
2-[6-fluoro-1-(4-fluorophenyl)sulfonylindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 42633042
N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 87916652
CID 87152642
CID 87152642
2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 42633224

Frequently Asked Questions

What is the IUPAC name of ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The IUPAC name of ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine (CID 145379953) is ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The canonical SMILES for ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine is CC.Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1.
What is the InChIKey of ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The InChIKey is NXCHFTOWZPIYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N2O.C2H6/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23;1-2/h1-5,8-9,11,19,26-27H,6-7,10,12H2;1-2H3.
What are the key properties of ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine has a molecular weight of 428.45 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 145379953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).