N-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine

C20H19F5N2O — CID 141404506

IUPACN-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine
SMILESFc1ccc2c(CCN(Cc3ccccc3)OCC(F)(F)C(F)F)c[nH]c2c1
InChIInChI=1S/C20H19F5N2O/c21-16-6-7-17-15(11-26-18(17)10-16)8-9-27(12-14-4-2-1-3-5-14)28-13-20(24,25)19(22)23/h1-7,10-11,19,26H,8-9,12-13H2
InChIKeyKOZGOLQDCMAHIZ-UHFFFAOYSA-N
MW398.38 g/mol
LogP5.18
Rot. Bonds9

About N-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine

N-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine (PubChem CID 141404506) has the molecular formula C20H19F5N2O and a molecular weight of 398.38 g/mol. Its IUPAC name is N-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine
PubChem CID141404506
Molecular FormulaC20H19F5N2O
Molecular Weight398.38 g/mol
Exact Mass398.14
IUPAC NameN-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine
SMILESFc1ccc2c(CCN(Cc3ccccc3)OCC(F)(F)C(F)F)c[nH]c2c1
InChIInChI=1S/C20H19F5N2O/c21-16-6-7-17-15(11-26-18(17)10-16)8-9-27(12-14-4-2-1-3-5-14)28-13-20(24,25)19(22)23/h1-7,10-11,19,26H,8-9,12-13H2
InChIKeyKOZGOLQDCMAHIZ-UHFFFAOYSA-N
XLogP5.18
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Skatole
CID 6736
Tryptamine
CID 1150
N,N-Dimethyltryptamine
CID 6089
3,3'-Diindolylmethane
CID 3071
Gramine
CID 6890
(+-)-alpha-Methyltryptamine
CID 9287
Methyltryptamine
CID 6088
Indalpine
CID 44668
Alpha-Ethyltryptamine
CID 8367
Indole-3-acetonitrile
CID 351795
N,N-Diethyltryptamine
CID 6090
Serdemetan
CID 11609586

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The IUPAC name of N-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine (CID 141404506) is N-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine.
What is the SMILES notation for N-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The canonical SMILES for N-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine is Fc1ccc2c(CCN(Cc3ccccc3)OCC(F)(F)C(F)F)c[nH]c2c1.
What is the InChIKey of N-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine?
The InChIKey is KOZGOLQDCMAHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N2O/c21-16-6-7-17-15(11-26-18(17)10-16)8-9-27(12-14-4-2-1-3-5-14)28-13-20(24,25)19(22)23/h1-7,10-11,19,26H,8-9,12-13H2.
What are the key properties of N-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine?
N-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine has a molecular weight of 398.38 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(6-fluoro-1H-indol-3-yl)-N-(2,2,3,3-tetrafluoropropoxy)ethanamine is sourced from PubChem (CID 141404506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).