1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol

C21H22F6O4 — CID 87908642

IUPAC1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol
SMILESCOc1ccc(COC(c2cc(C)c(OC(C)O)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H22F6O4/c1-12-9-16(10-13(2)18(12)31-14(3)28)19(20(22,23)24,21(25,26)27)30-11-15-5-7-17(29-4)8-6-15/h5-10,14,28H,11H2,1-4H3
InChIKeyNJWBXDLTHYGWHL-UHFFFAOYSA-N
MW452.39 g/mol
LogP5.57
Rot. Bonds7

About 1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol

1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol (PubChem CID 87908642) has the molecular formula C21H22F6O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is 1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol.

Molecular Properties

Compound Name1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol
PubChem CID87908642
Molecular FormulaC21H22F6O4
Molecular Weight452.39 g/mol
Exact Mass452.14
IUPAC Name1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol
SMILESCOc1ccc(COC(c2cc(C)c(OC(C)O)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H22F6O4/c1-12-9-16(10-13(2)18(12)31-14(3)28)19(20(22,23)24,21(25,26)27)30-11-15-5-7-17(29-4)8-6-15/h5-10,14,28H,11H2,1-4H3
InChIKeyNJWBXDLTHYGWHL-UHFFFAOYSA-N
XLogP5.57
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol?
The IUPAC name of 1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol (CID 87908642) is 1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol.
What is the SMILES notation for 1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol?
The canonical SMILES for 1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol is COc1ccc(COC(c2cc(C)c(OC(C)O)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol?
The InChIKey is NJWBXDLTHYGWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6O4/c1-12-9-16(10-13(2)18(12)31-14(3)28)19(20(22,23)24,21(25,26)27)30-11-15-5-7-17(29-4)8-6-15/h5-10,14,28H,11H2,1-4H3.
What are the key properties of 1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol?
1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol has a molecular weight of 452.39 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,6-dimethylphenoxy]ethanol is sourced from PubChem (CID 87908642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).