2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde

C11H14FNO3 — CID 171881179

IUPAC2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde
SMILESNCCC(O)C(O)c1cccc(F)c1C=O
InChIInChI=1S/C11H14FNO3/c12-9-3-1-2-7(8(9)6-14)11(16)10(15)4-5-13/h1-3,6,10-11,15-16H,4-5,13H2
InChIKeyMBGDMVISPKBUDK-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.38
Rot. Bonds5

About 2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde

2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde (PubChem CID 171881179) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde.

Molecular Properties

Compound Name2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde
PubChem CID171881179
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde
SMILESNCCC(O)C(O)c1cccc(F)c1C=O
InChIInChI=1S/C11H14FNO3/c12-9-3-1-2-7(8(9)6-14)11(16)10(15)4-5-13/h1-3,6,10-11,15-16H,4-5,13H2
InChIKeyMBGDMVISPKBUDK-UHFFFAOYSA-N
XLogP0.38
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.38
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

4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol
CID 171880803
4-amino-1-(2,6-difluorophenyl)butane-1,2-diol
CID 171880830
4-amino-1-(3-amino-2-fluorophenyl)butane-1,2-diol
CID 171880979
benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855844
4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde
CID 171881608
2-(difluoromethyl)-6-fluorobenzaldehyde
CID 84654806
2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde
CID 171891883
4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171881170
2-[(1R)-1-aminoethyl]-6-fluorobenzaldehyde
CID 174983954
2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881717
3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde
CID 171894152
2-hydroxy-6-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170817732

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde?
The IUPAC name of 2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde (CID 171881179) is 2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde.
What is the SMILES notation for 2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde?
The canonical SMILES for 2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde is NCCC(O)C(O)c1cccc(F)c1C=O.
What is the InChIKey of 2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde?
The InChIKey is MBGDMVISPKBUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c12-9-3-1-2-7(8(9)6-14)11(16)10(15)4-5-13/h1-3,6,10-11,15-16H,4-5,13H2.
What are the key properties of 2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde?
2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde has a molecular weight of 227.24 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde is sourced from PubChem (CID 171881179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).