5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol

C19H23F6NO3 — CID 151694204

IUPAC5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
SMILESCCOC(OCC)c1c(CCCC(O)(C(F)(F)F)C(F)(F)F)[nH]c2ccccc12
InChIInChI=1S/C19H23F6NO3/c1-3-28-16(29-4-2)15-12-8-5-6-9-13(12)26-14(15)10-7-11-17(27,18(20,21)22)19(23,24)25/h5-6,8-9,16,26-27H,3-4,7,10-11H2,1-2H3
InChIKeyRDFABWJUVJWEJC-UHFFFAOYSA-N
MW427.39 g/mol
LogP5.42
Rot. Bonds9

About 5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol

5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol (PubChem CID 151694204) has the molecular formula C19H23F6NO3 and a molecular weight of 427.39 g/mol. Its IUPAC name is 5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol.

Molecular Properties

Compound Name5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
PubChem CID151694204
Molecular FormulaC19H23F6NO3
Molecular Weight427.39 g/mol
Exact Mass427.16
IUPAC Name5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
SMILESCCOC(OCC)c1c(CCCC(O)(C(F)(F)F)C(F)(F)F)[nH]c2ccccc12
InChIInChI=1S/C19H23F6NO3/c1-3-28-16(29-4-2)15-12-8-5-6-9-13(12)26-14(15)10-7-11-17(27,18(20,21)22)19(23,24)25/h5-6,8-9,16,26-27H,3-4,7,10-11H2,1-2H3
InChIKeyRDFABWJUVJWEJC-UHFFFAOYSA-N
XLogP5.42
TPSA54.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
The IUPAC name of 5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol (CID 151694204) is 5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol.
What is the SMILES notation for 5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
The canonical SMILES for 5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol is CCOC(OCC)c1c(CCCC(O)(C(F)(F)F)C(F)(F)F)[nH]c2ccccc12.
What is the InChIKey of 5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
The InChIKey is RDFABWJUVJWEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F6NO3/c1-3-28-16(29-4-2)15-12-8-5-6-9-13(12)26-14(15)10-7-11-17(27,18(20,21)22)19(23,24)25/h5-6,8-9,16,26-27H,3-4,7,10-11H2,1-2H3.
What are the key properties of 5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol has a molecular weight of 427.39 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethoxymethyl)-1H-indol-2-yl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 151694204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).