N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline

C22H24F4N2O2 — CID 21071646

IUPACN-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline
SMILESCCCOc1ccc2[nH]cc(CCNc3cccc(OCC(F)(F)C(F)F)c3)c2c1
InChIInChI=1S/C22H24F4N2O2/c1-2-10-29-18-6-7-20-19(12-18)15(13-28-20)8-9-27-16-4-3-5-17(11-16)30-14-22(25,26)21(23)24/h3-7,11-13,21,27-28H,2,8-10,14H2,1H3
InChIKeyPSFMVDCMWVDZIK-UHFFFAOYSA-N
MW424.44 g/mol
LogP5.89
Rot. Bonds11

About N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline

N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline (PubChem CID 21071646) has the molecular formula C22H24F4N2O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline.

Molecular Properties

Compound NameN-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline
PubChem CID21071646
Molecular FormulaC22H24F4N2O2
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC NameN-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline
SMILESCCCOc1ccc2[nH]cc(CCNc3cccc(OCC(F)(F)C(F)F)c3)c2c1
InChIInChI=1S/C22H24F4N2O2/c1-2-10-29-18-6-7-20-19(12-18)15(13-28-20)8-9-27-16-4-3-5-17(11-16)30-14-22(25,26)21(23)24/h3-7,11-13,21,27-28H,2,8-10,14H2,1H3
InChIKeyPSFMVDCMWVDZIK-UHFFFAOYSA-N
XLogP5.89
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-5-carboxylate
CID 87916602
2-(5-methoxy-1H-indol-3-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 21071638
ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 145379953
N-[2-(2-methylphenyl)ethyl]-3-propoxyaniline
CID 54800496
N-(4-fluorophenyl)-N'-(3-propoxyphenyl)ethane-1,2-diamine
CID 54805927
2-(5-ethoxy-1H-indol-3-yl)-N-ethylethanamine
CID 98783922
5-hydroxy-N-[2-(5-propoxy-1H-indol-3-yl)ethyl]pyrimidine-2-carboxamide
CID 167870343
4-(propan-2-ylcarbamoylamino)-N-[2-(5-propoxy-1H-indol-3-yl)ethyl]benzamide
CID 146093991
2-(5-octoxy-1H-indol-3-yl)ethanamine
CID 10613373
2-(5-pentoxy-1H-indol-3-yl)ethanamine
CID 10848041
N-(3-methoxy-3-methylbutyl)-3-propoxyaniline
CID 102975708
3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline
CID 54800672

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline?
The IUPAC name of N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline (CID 21071646) is N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline.
What is the SMILES notation for N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline?
The canonical SMILES for N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline is CCCOc1ccc2[nH]cc(CCNc3cccc(OCC(F)(F)C(F)F)c3)c2c1.
What is the InChIKey of N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline?
The InChIKey is PSFMVDCMWVDZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O2/c1-2-10-29-18-6-7-20-19(12-18)15(13-28-20)8-9-27-16-4-3-5-17(11-16)30-14-22(25,26)21(23)24/h3-7,11-13,21,27-28H,2,8-10,14H2,1H3.
What are the key properties of N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline?
N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline has a molecular weight of 424.44 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline is sourced from PubChem (CID 21071646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).