1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol

C18H15F5N2O3 — CID 166958607

IUPAC1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol
SMILESCC(Oc1ccc(OC(F)(F)F)cc1)C(O)Nc1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C18H15F5N2O3/c1-9(27-10-2-4-11(5-3-10)28-18(21,22)23)17(26)25-16-8-24-15-7-14(20)13(19)6-12(15)16/h2-9,17,24-26H,1H3
InChIKeyHFMCTILIXXYAKA-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.54
Rot. Bonds6

About 1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol

1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol (PubChem CID 166958607) has the molecular formula C18H15F5N2O3 and a molecular weight of 402.32 g/mol. Its IUPAC name is 1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol.

Molecular Properties

Compound Name1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol
PubChem CID166958607
Molecular FormulaC18H15F5N2O3
Molecular Weight402.32 g/mol
Exact Mass402.10
IUPAC Name1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol
SMILESCC(Oc1ccc(OC(F)(F)F)cc1)C(O)Nc1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C18H15F5N2O3/c1-9(27-10-2-4-11(5-3-10)28-18(21,22)23)17(26)25-16-8-24-15-7-14(20)13(19)6-12(15)16/h2-9,17,24-26H,1H3
InChIKeyHFMCTILIXXYAKA-UHFFFAOYSA-N
XLogP4.54
TPSA66.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-(5-Fluoro-1H-indol-3-yl)-propyl]-[2-(2-Methoxy-phenoxy)ethyl]-amine
CID 11221557
[3-(5-Fluoro-1H-indol-3-yl)propyl]-[2-(5-fluoro-2-methoxy-phenoxy)-ethyl]-amine
CID 11382841
(S)-1-(1H-Indol-4-yloxy)-3-[(S)-3-phenyl-3-(4-trifluoromethyl-phenoxy)-propylamino]-propan-2-ol
CID 10368048
1-(1H-Indol-4-yloxy)-3-[3-phenyl-3-(4-trifluoromethyl-phenoxy)-propylamino]-propan-2-ol
CID 9873467
[4-(1H-Indol-3-yl)-butyl]-[2-(2-methoxy-phenoxy)-ethyl]-amine
CID 11313754
[3-(1H-Indol-3-yl)-propyl]-[2-(2-methoxy-phenoxy)-ethyl]-amine
CID 11381753
[2-(5-Fluoro-2-methoxy-phenoxy)-ethyl]-[2-(1H-indol-3-yl)-ethyl]-amine
CID 11484260
[2-(5-Fluoro-1H-indol-3-yl)ethyl]-[2-(5-fluoro-2-methoxy-phenoxy)-ethyl]-amine
CID 11484778
1-[2-(1H-Indol-3-yl)-1,1-dimethyl-ethylamino]-3-phenoxy-propan-2-ol
CID 12619618
4-(1H-indol-3-ylmethyl)-2-(phenoxymethyl)morpholine
CID 19964410
3-(5-fluoro-1H-indol-3-yl)-N-(2-phenoxyethyl)propan-1-amine
CID 54296648
1-((2-hydroxy-3-(1H-indol-1-yl)propyl)(2-hydroxyethyl)amino)-3-(4-methoxyphenoxy)propan-2-ol
CID 12005933

Frequently Asked Questions

What is the IUPAC name of 1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol?
The IUPAC name of 1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol (CID 166958607) is 1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol.
What is the SMILES notation for 1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol?
The canonical SMILES for 1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol is CC(Oc1ccc(OC(F)(F)F)cc1)C(O)Nc1c[nH]c2cc(F)c(F)cc12.
What is the InChIKey of 1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol?
The InChIKey is HFMCTILIXXYAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N2O3/c1-9(27-10-2-4-11(5-3-10)28-18(21,22)23)17(26)25-16-8-24-15-7-14(20)13(19)6-12(15)16/h2-9,17,24-26H,1H3.
What are the key properties of 1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol?
1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol has a molecular weight of 402.32 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,6-difluoro-1H-indol-3-yl)amino]-2-[4-(trifluoromethoxy)phenoxy]propan-1-ol is sourced from PubChem (CID 166958607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).