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

C10H12FNO3 — CID 170827947

IUPAC3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
SMILESNCC(O)C(O)c1cc(C=O)ccc1F
InChIInChI=1S/C10H12FNO3/c11-8-2-1-6(5-13)3-7(8)10(15)9(14)4-12/h1-3,5,9-10,14-15H,4,12H2
InChIKeyPKBRAENDEFBYEA-UHFFFAOYSA-N
MW213.21 g/mol
LogP-0.01
Rot. Bonds4

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

3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde (PubChem CID 170827947) has the molecular formula C10H12FNO3 and a molecular weight of 213.21 g/mol. Its IUPAC name is 3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
PubChem CID170827947
Molecular FormulaC10H12FNO3
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Name3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
SMILESNCC(O)C(O)c1cc(C=O)ccc1F
InChIInChI=1S/C10H12FNO3/c11-8-2-1-6(5-13)3-7(8)10(15)9(14)4-12/h1-3,5,9-10,14-15H,4,12H2
InChIKeyPKBRAENDEFBYEA-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

3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde
CID 171874000
3-(2-fluoro-5-formylphenyl)-2,3-dihydroxypropanoic acid
CID 170823875
1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone
CID 170828348
2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
CID 170827927
3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828896
3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170829175
4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde
CID 171881608
3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde
CID 170827955
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde
CID 170819742
3-amino-1-[2-fluoro-4-(hydroxymethyl)phenyl]propane-1,2-diol
CID 170827950
3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde
CID 171861977
2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
CID 170828561

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde?
The IUPAC name of 3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde (CID 170827947) is 3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde.
What is the SMILES notation for 3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde?
The canonical SMILES for 3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde is NCC(O)C(O)c1cc(C=O)ccc1F.
What is the InChIKey of 3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde?
The InChIKey is PKBRAENDEFBYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3/c11-8-2-1-6(5-13)3-7(8)10(15)9(14)4-12/h1-3,5,9-10,14-15H,4,12H2.
What are the key properties of 3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde?
3-(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 3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde is sourced from PubChem (CID 170827947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).