3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde

C11H14FNO3 — CID 171881176

IUPAC3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
SMILESNCCC(O)C(O)c1cc(F)cc(C=O)c1
InChIInChI=1S/C11H14FNO3/c12-9-4-7(6-14)3-8(5-9)11(16)10(15)1-2-13/h3-6,10-11,15-16H,1-2,13H2
InChIKeyWVFAIJGBDZMXDK-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.38
Rot. Bonds5

About 3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde

3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde (PubChem CID 171881176) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
PubChem CID171881176
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
SMILESNCCC(O)C(O)c1cc(F)cc(C=O)c1
InChIInChI=1S/C11H14FNO3/c12-9-4-7(6-14)3-8(5-9)11(16)10(15)1-2-13/h3-6,10-11,15-16H,1-2,13H2
InChIKeyWVFAIJGBDZMXDK-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

tert-butyl N-[4-(3-fluoro-5-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884760
4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde
CID 171881608
3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzaldehyde
CID 170827955
5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 171860282
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol
CID 171881078
1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol
CID 171891706
4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
CID 171877975
3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde
CID 171894742
3-amino-1,2-bis(3,5-difluorophenyl)propan-1-ol
CID 65189287
4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol
CID 171880952
2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde
CID 171881179

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde?
The IUPAC name of 3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde (CID 171881176) is 3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde.
What is the SMILES notation for 3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde?
The canonical SMILES for 3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde is NCCC(O)C(O)c1cc(F)cc(C=O)c1.
What is the InChIKey of 3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde?
The InChIKey is WVFAIJGBDZMXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c12-9-4-7(6-14)3-8(5-9)11(16)10(15)1-2-13/h3-6,10-11,15-16H,1-2,13H2.
What are the key properties of 3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde?
3-(4-amino-1,2-dihydroxybutyl)-5-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 3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde is sourced from PubChem (CID 171881176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).