2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde

C10H12FNO3 — CID 170827927

IUPAC2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
SMILESNCC(O)C(O)c1cc(F)ccc1C=O
InChIInChI=1S/C10H12FNO3/c11-7-2-1-6(5-13)8(3-7)10(15)9(14)4-12/h1-3,5,9-10,14-15H,4,12H2
InChIKeyOOGWVNDHWGRUEZ-UHFFFAOYSA-N
MW213.21 g/mol
LogP-0.01
Rot. Bonds4

About 2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde

2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde (PubChem CID 170827927) has the molecular formula C10H12FNO3 and a molecular weight of 213.21 g/mol. Its IUPAC name is 2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde.

Molecular Properties

Compound Name2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
PubChem CID170827927
Molecular FormulaC10H12FNO3
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Name2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
SMILESNCC(O)C(O)c1cc(F)ccc1C=O
InChIInChI=1S/C10H12FNO3/c11-7-2-1-6(5-13)8(3-7)10(15)9(14)4-12/h1-3,5,9-10,14-15H,4,12H2
InChIKeyOOGWVNDHWGRUEZ-UHFFFAOYSA-N
XLogP-0.01
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-1-hydroxyethyl)-4-fluorobenzaldehyde
CID 117279374
2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde
CID 171891895
N-[3-(5-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829944
3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
CID 170827947
3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828543
2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
CID 171893688
4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde
CID 171881608
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde
CID 171860851
4-(2-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877602
2-amino-1-(2-chloro-5-fluorophenyl)ethanol
CID 82404297
4-fluoro-2-[(hydroxyamino)methyl]benzaldehyde
CID 117276677
2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde
CID 170820165

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde?
The IUPAC name of 2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde (CID 170827927) is 2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde.
What is the SMILES notation for 2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde?
The canonical SMILES for 2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde is NCC(O)C(O)c1cc(F)ccc1C=O.
What is the InChIKey of 2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde?
The InChIKey is OOGWVNDHWGRUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3/c11-7-2-1-6(5-13)8(3-7)10(15)9(14)4-12/h1-3,5,9-10,14-15H,4,12H2.
What are the key properties of 2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde?
2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde has a molecular weight of 213.21 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde is sourced from PubChem (CID 170827927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).