2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

C22H26F4O2 — CID 10150743

IUPAC2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(C)c1)C(F)(F)F
InChIInChI=1S/C22H26F4O2/c1-14-8-15(2)10-16(9-14)12-21(27,22(24,25)26)13-20(3,4)18-11-17(23)6-7-19(18)28-5/h6-11,27H,12-13H2,1-5H3
InChIKeyUZSAWQCKBUFFQD-UHFFFAOYSA-N
MW398.44 g/mol
LogP5.65
Rot. Bonds6

About 2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 10150743) has the molecular formula C22H26F4O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
PubChem CID10150743
Molecular FormulaC22H26F4O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(C)c1)C(F)(F)F
InChIInChI=1S/C22H26F4O2/c1-14-8-15(2)10-16(9-14)12-21(27,22(24,25)26)13-20(3,4)18-11-17(23)6-7-19(18)28-5/h6-11,27H,12-13H2,1-5H3
InChIKeyUZSAWQCKBUFFQD-UHFFFAOYSA-N
XLogP5.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.44
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 10150743) is 2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(C)c1)C(F)(F)F.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The InChIKey is UZSAWQCKBUFFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4O2/c1-14-8-15(2)10-16(9-14)12-21(27,22(24,25)26)13-20(3,4)18-11-17(23)6-7-19(18)28-5/h6-11,27H,12-13H2,1-5H3.
What are the key properties of 2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 398.44 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 10150743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).