3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid

C10H12FNO4 — CID 170823988

IUPAC3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid
SMILESCc1cc(C(O)C(O)C(=O)O)c(F)cc1N
InChIInChI=1S/C10H12FNO4/c1-4-2-5(6(11)3-7(4)12)8(13)9(14)10(15)16/h2-3,8-9,13-14H,12H2,1H3,(H,15,16)
InChIKeyVOZXKVYLNIAYEB-UHFFFAOYSA-N
MW229.21 g/mol
LogP0.20
Rot. Bonds3

About 3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid

3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170823988) has the molecular formula C10H12FNO4 and a molecular weight of 229.21 g/mol. Its IUPAC name is 3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid
PubChem CID170823988
Molecular FormulaC10H12FNO4
Molecular Weight229.21 g/mol
Exact Mass229.08
IUPAC Name3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid
SMILESCc1cc(C(O)C(O)C(=O)O)c(F)cc1N
InChIInChI=1S/C10H12FNO4/c1-4-2-5(6(11)3-7(4)12)8(13)9(14)10(15)16/h2-3,8-9,13-14H,12H2,1H3,(H,15,16)
InChIKeyVOZXKVYLNIAYEB-UHFFFAOYSA-N
XLogP0.20
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170824441
3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171870251
(2R)-2-amino-2-(4-amino-2-fluoro-5-methylphenyl)ethanol
CID 66513540
1-(4-amino-2-fluoro-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170826043
3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid
CID 170824508
2-(4-amino-2-fluoro-5-methylphenyl)acetic acid
CID 91755180
3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170825023
methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171864078
3-(2-fluoro-5-formylphenyl)-2,3-dihydroxypropanoic acid
CID 170823875
3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid
CID 170823976
3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid
CID 170825075
3-(2-bromo-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170825035

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid (CID 170823988) is 3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid is Cc1cc(C(O)C(O)C(=O)O)c(F)cc1N.
What is the InChIKey of 3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is VOZXKVYLNIAYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO4/c1-4-2-5(6(11)3-7(4)12)8(13)9(14)10(15)16/h2-3,8-9,13-14H,12H2,1H3,(H,15,16).
What are the key properties of 3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid?
3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 229.21 g/mol, XLogP of 0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170823988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).