2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol

C19H21ClF3NO4 — CID 162550390

IUPAC2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol
SMILESCC(O)NCCOC(O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11-12,17-18,24-26H,9-10H2,1H3
InChIKeyUAENGWALNIOXMH-UHFFFAOYSA-N
MW419.83 g/mol
LogP3.74
Rot. Bonds9

About 2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol

2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol (PubChem CID 162550390) has the molecular formula C19H21ClF3NO4 and a molecular weight of 419.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol
PubChem CID162550390
Molecular FormulaC19H21ClF3NO4
Molecular Weight419.83 g/mol
Exact Mass419.11
IUPAC Name2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol
SMILESCC(O)NCCOC(O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11-12,17-18,24-26H,9-10H2,1H3
InChIKeyUAENGWALNIOXMH-UHFFFAOYSA-N
XLogP3.74
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
1-chloro-3-[1-[3-(trifluoromethyl)phenoxy]ethyl]benzene
CID 174048079
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296638
[3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate
CID 18772295
2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride
CID 158156300
1-[3-[3-(trifluoromethyl)phenoxy]propylamino]propan-2-ol
CID 2977000
N-propan-2-yl-2-[3-(trifluoromethyl)phenoxy]propan-1-amine
CID 62456493
1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 1471533
1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenoxy]ethanol
CID 117244595
2-(4-chlorophenoxy)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 115766334
(4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate
CID 22992416
N-methyl-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62456852

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol?
The IUPAC name of 2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol (CID 162550390) is 2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol?
The canonical SMILES for 2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol is CC(O)NCCOC(O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol?
The InChIKey is UAENGWALNIOXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11-12,17-18,24-26H,9-10H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol?
2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol has a molecular weight of 419.83 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol is sourced from PubChem (CID 162550390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).