1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol

C18H27F3O2 — CID 83958752

IUPAC1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol
SMILESCCOc1c(C(C)(C)C)cc(C(O)C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C18H27F3O2/c1-8-23-14-12(16(2,3)4)9-11(15(22)18(19,20)21)10-13(14)17(5,6)7/h9-10,15,22H,8H2,1-7H3
InChIKeyAEIULDQZRMKLMS-UHFFFAOYSA-N
MW332.41 g/mol
LogP5.28
Rot. Bonds3

About 1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol

1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol (PubChem CID 83958752) has the molecular formula C18H27F3O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol
PubChem CID83958752
Molecular FormulaC18H27F3O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol
SMILESCCOc1c(C(C)(C)C)cc(C(O)C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C18H27F3O2/c1-8-23-14-12(16(2,3)4)9-11(15(22)18(19,20)21)10-13(14)17(5,6)7/h9-10,15,22H,8H2,1-7H3
InChIKeyAEIULDQZRMKLMS-UHFFFAOYSA-N
XLogP5.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.41
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol (CID 83958752) is 1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol is CCOc1c(C(C)(C)C)cc(C(O)C(F)(F)F)cc1C(C)(C)C.
What is the InChIKey of 1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol?
The InChIKey is AEIULDQZRMKLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O2/c1-8-23-14-12(16(2,3)4)9-11(15(22)18(19,20)21)10-13(14)17(5,6)7/h9-10,15,22H,8H2,1-7H3.
What are the key properties of 1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol?
1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol has a molecular weight of 332.41 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-ethoxyphenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 83958752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).