4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid

C12H15F2NO4 — CID 171890797

IUPAC4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid
SMILESCNCCC(O)C(O)c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C12H15F2NO4/c1-15-3-2-9(16)11(17)6-4-7(13)10(12(18)19)8(14)5-6/h4-5,9,11,15-17H,2-3H2,1H3,(H,18,19)
InChIKeyUNLQNHFUXXZVGD-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.67
Rot. Bonds6

About 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid

4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid (PubChem CID 171890797) has the molecular formula C12H15F2NO4 and a molecular weight of 275.25 g/mol. Its IUPAC name is 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid
PubChem CID171890797
Molecular FormulaC12H15F2NO4
Molecular Weight275.25 g/mol
Exact Mass275.10
IUPAC Name4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid
SMILESCNCCC(O)C(O)c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C12H15F2NO4/c1-15-3-2-9(16)11(17)6-4-7(13)10(12(18)19)8(14)5-6/h4-5,9,11,15-17H,2-3H2,1H3,(H,18,19)
InChIKeyUNLQNHFUXXZVGD-UHFFFAOYSA-N
XLogP0.67
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890043
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile
CID 171890638
4-[1,2-dihydroxy-4-(methylamino)butyl]-3,5-difluorobenzoic acid
CID 171890795
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890049
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171891351
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone
CID 171890813
4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878539
4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid
CID 171870810
4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol
CID 171891111
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
CID 171890501

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid?
The IUPAC name of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid (CID 171890797) is 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid?
The canonical SMILES for 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid is CNCCC(O)C(O)c1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid?
The InChIKey is UNLQNHFUXXZVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4/c1-15-3-2-9(16)11(17)6-4-7(13)10(12(18)19)8(14)5-6/h4-5,9,11,15-17H,2-3H2,1H3,(H,18,19).
What are the key properties of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid?
4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid has a molecular weight of 275.25 g/mol, XLogP of 0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 171890797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).