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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R,S)-5,7-di-tert-butyl-3-hydroxy-3-trifluoromethyl-3H-benzofuran-2-one
CID 4332683
(3S)-5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one
CID 7023848
4-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butanoic acid
CID 122181380
Methyl (R)-2-(2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzofuran-5-yl) acetate
CID 139590244
(3R)-3-(Trifluoromethyl)-3-hydroxy-5,7-di-tert-butylbenzofuran-2(3H)-one
CID 7023847
(3S)-3-hydroxy-5,7-bis(2-methylbutan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one
CID 68407838
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)tetrahydrofuran-2-carboxylic acid
CID 156444613
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate
CID 102146612
methyl (2R)-2-hydroxy-4-(2-methoxyphenyl)-2-(trifluoromethyl)pent-4-enoate
CID 102173227
(3S)-3-hydroxy-5,7-dimethyl-3-(trifluoromethyl)-1-benzofuran-2-one
CID 132597559
(3S)-3-hydroxy-5,7-di(propan-2-yl)-3-(trifluoromethyl)-1-benzofuran-2-one
CID 132597560
(3S)-7-tert-butyl-3-hydroxy-5-methoxy-3-(trifluoromethyl)-1-benzofuran-2-one
CID 134953668

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).