2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid

C12H15F2NO3 — CID 81410924

IUPAC2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
SMILESCC(C)(CO)CNc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C12H15F2NO3/c1-12(2,6-16)5-15-10-3-7(11(17)18)8(13)4-9(10)14/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)
InChIKeyOJDJYBQAORGKEV-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.09
Rot. Bonds5

About 2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid

2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid (PubChem CID 81410924) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
PubChem CID81410924
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
SMILESCC(C)(CO)CNc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C12H15F2NO3/c1-12(2,6-16)5-15-10-3-7(11(17)18)8(13)4-9(10)14/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)
InChIKeyOJDJYBQAORGKEV-UHFFFAOYSA-N
XLogP2.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
3-(5-chloro-2-fluoroanilino)-2,2-dimethylpropan-1-ol
CID 81413950
3-(2,4-difluoroanilino)-2,2-dimethylpropan-1-ol
CID 81414588
5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid
CID 106528385
5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid
CID 43737180
4-fluoro-3-[(3-hydroxy-2,2-dimethylpropyl)amino]benzamide
CID 81412227
2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid
CID 103821830
2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid
CID 79624686
5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid
CID 66415345
3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropan-1-ol
CID 81414519
2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid
CID 63646043
2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid
CID 43737084

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid (CID 81410924) is 2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid is CC(C)(CO)CNc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid?
The InChIKey is OJDJYBQAORGKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-12(2,6-16)5-15-10-3-7(11(17)18)8(13)4-9(10)14/h3-4,15-16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid?
2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid has a molecular weight of 259.25 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid is sourced from PubChem (CID 81410924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).