2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid

C13H17F2NO4 — CID 106257639

IUPAC2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid
SMILESCOCCC(C)(O)CNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H17F2NO4/c1-13(19,5-6-20-2)7-16-9-4-3-8(12(17)18)10(14)11(9)15/h3-4,16,19H,5-7H2,1-2H3,(H,17,18)
InChIKeyRFAVSBYAYREZLJ-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.86
Rot. Bonds7

About 2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid

2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid (PubChem CID 106257639) has the molecular formula C13H17F2NO4 and a molecular weight of 289.28 g/mol. Its IUPAC name is 2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid
PubChem CID106257639
Molecular FormulaC13H17F2NO4
Molecular Weight289.28 g/mol
Exact Mass289.11
IUPAC Name2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid
SMILESCOCCC(C)(O)CNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H17F2NO4/c1-13(19,5-6-20-2)7-16-9-4-3-8(12(17)18)10(14)11(9)15/h3-4,16,19H,5-7H2,1-2H3,(H,17,18)
InChIKeyRFAVSBYAYREZLJ-UHFFFAOYSA-N
XLogP1.86
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
2,3-difluoro-4-(4-methoxybutylamino)benzoic acid
CID 79837707
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid
CID 114165013
4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid
CID 79840871
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid
CID 106278422
methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate
CID 106149029
2,3-difluoro-4-(3-propoxypropylamino)benzoic acid
CID 82944096
2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144082
4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid
CID 79840391
1-(2-amino-3-fluoroanilino)-4-methoxy-2-methylbutan-2-ol
CID 106250724
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 103712736

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid (CID 106257639) is 2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid is COCCC(C)(O)CNc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid?
The InChIKey is RFAVSBYAYREZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4/c1-13(19,5-6-20-2)7-16-9-4-3-8(12(17)18)10(14)11(9)15/h3-4,16,19H,5-7H2,1-2H3,(H,17,18).
What are the key properties of 2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid?
2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid has a molecular weight of 289.28 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid is sourced from PubChem (CID 106257639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).