2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol

C20H19F7O4 — CID 86759428

IUPAC2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol
SMILESC[C@@H](OC(OCCO)C(O)c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F7O4/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)31-18(30-7-6-28)17(29)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28-29H,6-7H2,1H3/t11-,17?,18?/m1/s1
InChIKeyIOMKPJZQNFWMSO-IPPDQLOFSA-N
MW456.35 g/mol
LogP5.01
Rot. Bonds8

About 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol

2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol (PubChem CID 86759428) has the molecular formula C20H19F7O4 and a molecular weight of 456.35 g/mol. Its IUPAC name is 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol.

Molecular Properties

Compound Name2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol
PubChem CID86759428
Molecular FormulaC20H19F7O4
Molecular Weight456.35 g/mol
Exact Mass456.12
IUPAC Name2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol
SMILESC[C@@H](OC(OCCO)C(O)c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F7O4/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)31-18(30-7-6-28)17(29)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28-29H,6-7H2,1H3/t11-,17?,18?/m1/s1
InChIKeyIOMKPJZQNFWMSO-IPPDQLOFSA-N
XLogP5.01
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 55.01
H-Bond Donors ≤ 52
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

1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one
CID 20722771
methyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate
CID 12990864
(5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione
CID 59083021
CID 58718519
CID 58718519
5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-methyl-4-phenylpentan-1-ol
CID 23574812
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetic acid;hydrochloride
CID 87973193
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde
CID 89293959
1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone
CID 89146080
[(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol
CID 86627829
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol?
The IUPAC name of 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol (CID 86759428) is 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol.
What is the SMILES notation for 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol?
The canonical SMILES for 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol is C[C@@H](OC(OCCO)C(O)c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol?
The InChIKey is IOMKPJZQNFWMSO-IPPDQLOFSA-N. The full InChI is InChI=1S/C20H19F7O4/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)31-18(30-7-6-28)17(29)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28-29H,6-7H2,1H3/t11-,17?,18?/m1/s1.
What are the key properties of 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol?
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol has a molecular weight of 456.35 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol is sourced from PubChem (CID 86759428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).