2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol

C19H21F4NO2 — CID 54285880

IUPAC2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol
SMILESCC(C)(C)c1ccc(C(CO)NC(O)c2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C19H21F4NO2/c1-19(2,3)11-6-4-10(5-7-11)14(9-25)24-18(26)15-16(22)12(20)8-13(21)17(15)23/h4-8,14,18,24-26H,9H2,1-3H3
InChIKeyQJRFALFSTRGDKK-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.85
Rot. Bonds5

About 2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol

2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol (PubChem CID 54285880) has the molecular formula C19H21F4NO2 and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol
PubChem CID54285880
Molecular FormulaC19H21F4NO2
Molecular Weight371.37 g/mol
Exact Mass371.15
IUPAC Name2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol
SMILESCC(C)(C)c1ccc(C(CO)NC(O)c2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C19H21F4NO2/c1-19(2,3)11-6-4-10(5-7-11)14(9-25)24-18(26)15-16(22)12(20)8-13(21)17(15)23/h4-8,14,18,24-26H,9H2,1-3H3
InChIKeyQJRFALFSTRGDKK-UHFFFAOYSA-N
XLogP3.85
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol?
The IUPAC name of 2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol (CID 54285880) is 2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol?
The canonical SMILES for 2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol is CC(C)(C)c1ccc(C(CO)NC(O)c2c(F)c(F)cc(F)c2F)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol?
The InChIKey is QJRFALFSTRGDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4NO2/c1-19(2,3)11-6-4-10(5-7-11)14(9-25)24-18(26)15-16(22)12(20)8-13(21)17(15)23/h4-8,14,18,24-26H,9H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol?
2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol has a molecular weight of 371.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2-[[hydroxy-(2,3,5,6-tetrafluorophenyl)methyl]amino]ethanol is sourced from PubChem (CID 54285880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).