4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol

C23H27F3O2 — CID 10194169

IUPAC4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol
SMILESCc1cc(C)cc(CC(O)(CC(C)(C)c2cccc3c2OCC3)C(F)(F)F)c1
InChIInChI=1S/C23H27F3O2/c1-15-10-16(2)12-17(11-15)13-22(27,23(24,25)26)14-21(3,4)19-7-5-6-18-8-9-28-20(18)19/h5-7,10-12,27H,8-9,13-14H2,1-4H3
InChIKeyUYRAETWZNISOBZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.44
Rot. Bonds5

About 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol

4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol (PubChem CID 10194169) has the molecular formula C23H27F3O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol
PubChem CID10194169
Molecular FormulaC23H27F3O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol
SMILESCc1cc(C)cc(CC(O)(CC(C)(C)c2cccc3c2OCC3)C(F)(F)F)c1
InChIInChI=1S/C23H27F3O2/c1-15-10-16(2)12-17(11-15)13-22(27,23(24,25)26)14-21(3,4)19-7-5-6-18-8-9-28-20(18)19/h5-7,10-12,27H,8-9,13-14H2,1-4H3
InChIKeyUYRAETWZNISOBZ-UHFFFAOYSA-N
XLogP5.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol (CID 10194169) is 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol is Cc1cc(C)cc(CC(O)(CC(C)(C)c2cccc3c2OCC3)C(F)(F)F)c1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol?
The InChIKey is UYRAETWZNISOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O2/c1-15-10-16(2)12-17(11-15)13-22(27,23(24,25)26)14-21(3,4)19-7-5-6-18-8-9-28-20(18)19/h5-7,10-12,27H,8-9,13-14H2,1-4H3.
What are the key properties of 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol?
4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol has a molecular weight of 392.46 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol is sourced from PubChem (CID 10194169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).