2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C16H14F12O4 — CID 58720461

IUPAC2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCOC(C)Oc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H14F12O4/c1-3-31-7(2)32-10-5-8(11(29,13(17,18)19)14(20,21)22)4-9(6-10)12(30,15(23,24)25)16(26,27)28/h4-7,29-30H,3H2,1-2H3
InChIKeyAFBCEBMHYFBAIJ-UHFFFAOYSA-N
MW498.26 g/mol
LogP5.07
Rot. Bonds6

About 2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 58720461) has the molecular formula C16H14F12O4 and a molecular weight of 498.26 g/mol. Its IUPAC name is 2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID58720461
Molecular FormulaC16H14F12O4
Molecular Weight498.26 g/mol
Exact Mass498.07
IUPAC Name2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCOC(C)Oc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H14F12O4/c1-3-31-7(2)32-10-5-8(11(29,13(17,18)19)14(20,21)22)4-9(6-10)12(30,15(23,24)25)16(26,27)28/h4-7,29-30H,3H2,1-2H3
InChIKeyAFBCEBMHYFBAIJ-UHFFFAOYSA-N
XLogP5.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.26
LogP ≤ 55.07
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

2-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 14384432
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate
CID 90070113
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
1,3-dibromo-5-(1-ethoxyethoxy)benzene
CID 134249105
1-[1,1-bis[4-(1-ethoxyethoxy)phenyl]ethyl]-4-(1-ethoxyethoxy)benzene
CID 22726285
1,3-bis[2-[4-(1-ethoxyethoxy)phenyl]propan-2-yl]benzene
CID 90815558
2-[3-(2-hydroxypropan-2-yl)-5-propan-2-yloxyphenyl]propan-2-ol
CID 59095231
1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene
CID 145030942
1,4-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
CID 157142013
1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene
CID 90276539
4-(1-ethoxyethoxy)aniline
CID 139920192
[3-(1-ethoxyethoxy)phenyl]boronic acid
CID 23148193

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 58720461) is 2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCOC(C)Oc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is AFBCEBMHYFBAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F12O4/c1-3-31-7(2)32-10-5-8(11(29,13(17,18)19)14(20,21)22)4-9(6-10)12(30,15(23,24)25)16(26,27)28/h4-7,29-30H,3H2,1-2H3.
What are the key properties of 2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 498.26 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 58720461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).