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

C61H58F14N6O4 — CID 157314846

IUPAC2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
SMILESCC(F)C(F)(F)COc1cccc(/C=N/CCc2c[nH]c3cc(F)ccc23)c1.Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1.NCCc1c[nH]c2cc(F)ccc12.O=Cc1cccc(OCC(F)(F)C(F)F)c1
InChIInChI=1S/C21H20F4N2O.C20H19F5N2O.C10H8F4O2.C10H11FN2/c1-14(22)21(24,25)13-28-18-4-2-3-15(9-18)11-26-8-7-16-12-27-20-10-17(23)5-6-19(16)20;21-15-4-5-17-14(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;11-9(12)10(13,14)6-16-8-3-1-2-7(4-8)5-15;11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h2-6,9-12,14,27H,7-8,13H2,1H3;1-5,8-9,11,19,26-27H,6-7,10,12H2;1-5,9H,6H2;1-2,5-6,13H,3-4,12H2/b26-11+;;;
InChIKeyBDLXFJMVDWOUMY-ZLEMKEFYSA-N
MW1205.14 g/mol
LogP14.85
Rot. Bonds24

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

2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde (PubChem CID 157314846) has the molecular formula C61H58F14N6O4 and a molecular weight of 1205.14 g/mol. Its IUPAC name is 2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde.

Molecular Properties

Compound Name2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
PubChem CID157314846
Molecular FormulaC61H58F14N6O4
Molecular Weight1205.14 g/mol
Exact Mass1204.43
IUPAC Name2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
SMILESCC(F)C(F)(F)COc1cccc(/C=N/CCc2c[nH]c3cc(F)ccc23)c1.Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1.NCCc1c[nH]c2cc(F)ccc12.O=Cc1cccc(OCC(F)(F)C(F)F)c1
InChIInChI=1S/C21H20F4N2O.C20H19F5N2O.C10H8F4O2.C10H11FN2/c1-14(22)21(24,25)13-28-18-4-2-3-15(9-18)11-26-8-7-16-12-27-20-10-17(23)5-6-19(16)20;21-15-4-5-17-14(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;11-9(12)10(13,14)6-16-8-3-1-2-7(4-8)5-15;11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h2-6,9-12,14,27H,7-8,13H2,1H3;1-5,8-9,11,19,26-27H,6-7,10,12H2;1-5,9H,6H2;1-2,5-6,13H,3-4,12H2/b26-11+;;;
InChIKeyBDLXFJMVDWOUMY-ZLEMKEFYSA-N
XLogP14.85
TPSA142.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.14
LogP ≤ 514.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde?
The IUPAC name of 2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde (CID 157314846) is 2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde.
What is the SMILES notation for 2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde?
The canonical SMILES for 2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde is CC(F)C(F)(F)COc1cccc(/C=N/CCc2c[nH]c3cc(F)ccc23)c1.Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1.NCCc1c[nH]c2cc(F)ccc12.O=Cc1cccc(OCC(F)(F)C(F)F)c1.
What is the InChIKey of 2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde?
The InChIKey is BDLXFJMVDWOUMY-ZLEMKEFYSA-N. The full InChI is InChI=1S/C21H20F4N2O.C20H19F5N2O.C10H8F4O2.C10H11FN2/c1-14(22)21(24,25)13-28-18-4-2-3-15(9-18)11-26-8-7-16-12-27-20-10-17(23)5-6-19(16)20;21-15-4-5-17-14(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;11-9(12)10(13,14)6-16-8-3-1-2-7(4-8)5-15;11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h2-6,9-12,14,27H,7-8,13H2,1H3;1-5,8-9,11,19,26-27H,6-7,10,12H2;1-5,9H,6H2;1-2,5-6,13H,3-4,12H2/b26-11+;;;.
What are the key properties of 2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde?
2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde has a molecular weight of 1205.14 g/mol, XLogP of 14.85, 24 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde is sourced from PubChem (CID 157314846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).