5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde

C10H12FNO4 — CID 170828295

IUPAC5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde
SMILESNCC(O)C(O)c1cc(F)c(O)c(C=O)c1
InChIInChI=1S/C10H12FNO4/c11-7-2-5(10(16)8(14)3-12)1-6(4-13)9(7)15/h1-2,4,8,10,14-16H,3,12H2
InChIKeyNERCADRHYZQTCQ-UHFFFAOYSA-N
MW229.21 g/mol
LogP-0.30
Rot. Bonds4

About 5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde

5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde (PubChem CID 170828295) has the molecular formula C10H12FNO4 and a molecular weight of 229.21 g/mol. Its IUPAC name is 5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde
PubChem CID170828295
Molecular FormulaC10H12FNO4
Molecular Weight229.21 g/mol
Exact Mass229.08
IUPAC Name5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde
SMILESNCC(O)C(O)c1cc(F)c(O)c(C=O)c1
InChIInChI=1S/C10H12FNO4/c11-7-2-5(10(16)8(14)3-12)1-6(4-13)9(7)15/h1-2,4,8,10,14-16H,3,12H2
InChIKeyNERCADRHYZQTCQ-UHFFFAOYSA-N
XLogP-0.30
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde?
The IUPAC name of 5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde (CID 170828295) is 5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde?
The canonical SMILES for 5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde is NCC(O)C(O)c1cc(F)c(O)c(C=O)c1.
What is the InChIKey of 5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde?
The InChIKey is NERCADRHYZQTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO4/c11-7-2-5(10(16)8(14)3-12)1-6(4-13)9(7)15/h1-2,4,8,10,14-16H,3,12H2.
What are the key properties of 5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde?
5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde has a molecular weight of 229.21 g/mol, XLogP of -0.30, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-1,2-dihydroxypropyl)-3-fluoro-2-hydroxybenzaldehyde is sourced from PubChem (CID 170828295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).