4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid

C15H16F4O4 — CID 66726115

IUPAC4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
SMILESCC(C)(CC(O)(C(=O)O)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIInChI=1S/C15H16F4O4/c1-13(2,7-14(22,12(20)21)15(17,18)19)10-6-9(16)5-8-3-4-23-11(8)10/h5-6,22H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyADRXTTZQSFNWGU-UHFFFAOYSA-N
MW336.28 g/mol
LogP2.81
Rot. Bonds4

About 4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid

4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid (PubChem CID 66726115) has the molecular formula C15H16F4O4 and a molecular weight of 336.28 g/mol. Its IUPAC name is 4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
PubChem CID66726115
Molecular FormulaC15H16F4O4
Molecular Weight336.28 g/mol
Exact Mass336.10
IUPAC Name4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
SMILESCC(C)(CC(O)(C(=O)O)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIInChI=1S/C15H16F4O4/c1-13(2,7-14(22,12(20)21)15(17,18)19)10-6-9(16)5-8-3-4-23-11(8)10/h5-6,22H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyADRXTTZQSFNWGU-UHFFFAOYSA-N
XLogP2.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid?
The IUPAC name of 4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid (CID 66726115) is 4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid is CC(C)(CC(O)(C(=O)O)C(F)(F)F)c1cc(F)cc2c1OCC2.
What is the InChIKey of 4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid?
The InChIKey is ADRXTTZQSFNWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4O4/c1-13(2,7-14(22,12(20)21)15(17,18)19)10-6-9(16)5-8-3-4-23-11(8)10/h5-6,22H,3-4,7H2,1-2H3,(H,20,21).
What are the key properties of 4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid?
4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid has a molecular weight of 336.28 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 66726115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).