5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol

C18H25F3O2 — CID 143024611

IUPAC5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol
SMILESCCc1cc2c(c(C(C)(C)CCC(C)(O)C(F)(F)F)c1)OCC2
InChIInChI=1S/C18H25F3O2/c1-5-12-10-13-6-9-23-15(13)14(11-12)16(2,3)7-8-17(4,22)18(19,20)21/h10-11,22H,5-9H2,1-4H3
InChIKeySCOOKRNYFNUQIV-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.55
Rot. Bonds5

About 5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol

5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol (PubChem CID 143024611) has the molecular formula C18H25F3O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol.

Molecular Properties

Compound Name5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol
PubChem CID143024611
Molecular FormulaC18H25F3O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol
SMILESCCc1cc2c(c(C(C)(C)CCC(C)(O)C(F)(F)F)c1)OCC2
InChIInChI=1S/C18H25F3O2/c1-5-12-10-13-6-9-23-15(13)14(11-12)16(2,3)7-8-17(4,22)18(19,20)21/h10-11,22H,5-9H2,1-4H3
InChIKeySCOOKRNYFNUQIV-UHFFFAOYSA-N
XLogP4.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol?
The IUPAC name of 5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol (CID 143024611) is 5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol.
What is the SMILES notation for 5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol?
The canonical SMILES for 5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol is CCc1cc2c(c(C(C)(C)CCC(C)(O)C(F)(F)F)c1)OCC2.
What is the InChIKey of 5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol?
The InChIKey is SCOOKRNYFNUQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O2/c1-5-12-10-13-6-9-23-15(13)14(11-12)16(2,3)7-8-17(4,22)18(19,20)21/h10-11,22H,5-9H2,1-4H3.
What are the key properties of 5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol?
5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol has a molecular weight of 330.39 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol is sourced from PubChem (CID 143024611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).