2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C21H30F6O2 — CID 118535898

IUPAC2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC(C)(C)Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C(C)(C)CC)c1OC
InChIInChI=1S/C21H30F6O2/c1-8-17(3,4)12-13-10-14(19(28,20(22,23)24)21(25,26)27)11-15(16(13)29-7)18(5,6)9-2/h10-11,28H,8-9,12H2,1-7H3
InChIKeyOZZQDKPCPOWFHK-UHFFFAOYSA-N
MW428.46 g/mol
LogP6.67
Rot. Bonds7

About 2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118535898) has the molecular formula C21H30F6O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118535898
Molecular FormulaC21H30F6O2
Molecular Weight428.46 g/mol
Exact Mass428.21
IUPAC Name2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC(C)(C)Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C(C)(C)CC)c1OC
InChIInChI=1S/C21H30F6O2/c1-8-17(3,4)12-13-10-14(19(28,20(22,23)24)21(25,26)27)11-15(16(13)29-7)18(5,6)9-2/h10-11,28H,8-9,12H2,1-7H3
InChIKeyOZZQDKPCPOWFHK-UHFFFAOYSA-N
XLogP6.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118535898) is 2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCC(C)(C)Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C(C)(C)CC)c1OC.
What is the InChIKey of 2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is OZZQDKPCPOWFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F6O2/c1-8-17(3,4)12-13-10-14(19(28,20(22,23)24)21(25,26)27)11-15(16(13)29-7)18(5,6)9-2/h10-11,28H,8-9,12H2,1-7H3.
What are the key properties of 2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 428.46 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylbutyl)-4-methoxy-5-(2-methylbutan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118535898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).