3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid

C10H12FNO4 — CID 170823976

IUPAC3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid
SMILESNCc1cc(F)ccc1C(O)C(O)C(=O)O
InChIInChI=1S/C10H12FNO4/c11-6-1-2-7(5(3-6)4-12)8(13)9(14)10(15)16/h1-3,8-9,13-14H,4,12H2,(H,15,16)
InChIKeyPVKOGHXSPRYOQJ-UHFFFAOYSA-N
MW229.21 g/mol
LogP-0.24
Rot. Bonds4

About 3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid

3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid (PubChem CID 170823976) has the molecular formula C10H12FNO4 and a molecular weight of 229.21 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid
PubChem CID170823976
Molecular FormulaC10H12FNO4
Molecular Weight229.21 g/mol
Exact Mass229.08
IUPAC Name3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid
SMILESNCc1cc(F)ccc1C(O)C(O)C(=O)O
InChIInChI=1S/C10H12FNO4/c11-6-1-2-7(5(3-6)4-12)8(13)9(14)10(15)16/h1-3,8-9,13-14H,4,12H2,(H,15,16)
InChIKeyPVKOGHXSPRYOQJ-UHFFFAOYSA-N
XLogP-0.24
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)-4-fluorophenyl]propane-1,2,3-triol
CID 170817867
3-(2-bromo-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170825035
methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171863951
3-(2-cyano-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170824004
bis[2-(aminomethyl)-4-fluorophenyl]methanone
CID 67036129
2-(aminomethyl)-4-fluorobenzamide
CID 174538436
3-(4-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanamide
CID 171867767
[2-(aminomethyl)-4-fluorophenyl]methanamine
CID 44784876
2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid
CID 171866644
3-(2-fluoro-5-formylphenyl)-2,3-dihydroxypropanoic acid
CID 170823875
3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid
CID 170824508
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid (CID 170823976) is 3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid is NCc1cc(F)ccc1C(O)C(O)C(=O)O.
What is the InChIKey of 3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid?
The InChIKey is PVKOGHXSPRYOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO4/c11-6-1-2-7(5(3-6)4-12)8(13)9(14)10(15)16/h1-3,8-9,13-14H,4,12H2,(H,15,16).
What are the key properties of 3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid?
3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid has a molecular weight of 229.21 g/mol, XLogP of -0.24, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170823976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).