4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde

C11H13F2NO3 — CID 171881608

IUPAC4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde
SMILESNCCC(O)C(O)c1cc(F)c(C=O)cc1F
InChIInChI=1S/C11H13F2NO3/c12-8-4-7(9(13)3-6(8)5-15)11(17)10(16)1-2-14/h3-5,10-11,16-17H,1-2,14H2
InChIKeyLRZXJQUFPSYSPG-UHFFFAOYSA-N
MW245.22 g/mol
LogP0.52
Rot. Bonds5

About 4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde

4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde (PubChem CID 171881608) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde
PubChem CID171881608
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde
SMILESNCCC(O)C(O)c1cc(F)c(C=O)cc1F
InChIInChI=1S/C11H13F2NO3/c12-8-4-7(9(13)3-6(8)5-15)11(17)10(16)1-2-14/h3-5,10-11,16-17H,1-2,14H2
InChIKeyLRZXJQUFPSYSPG-UHFFFAOYSA-N
XLogP0.52
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 50.52
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-(2,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid
CID 171878026
4-amino-1-(4-amino-2,5-difluorophenyl)butane-1,2-diol
CID 171881337
2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
CID 171882123
2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde
CID 171881179
3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
CID 171881176
4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol
CID 171881078
4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol
CID 171881741
3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
CID 170827947
2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
CID 170827927
2-(difluoromethyl)-5-fluoroterephthalaldehyde
CID 171027914
2-(aminomethyl)-4,5-difluorobenzaldehyde
CID 117276821
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde?
The IUPAC name of 4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde (CID 171881608) is 4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde.
What is the SMILES notation for 4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde?
The canonical SMILES for 4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde is NCCC(O)C(O)c1cc(F)c(C=O)cc1F.
What is the InChIKey of 4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde?
The InChIKey is LRZXJQUFPSYSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c12-8-4-7(9(13)3-6(8)5-15)11(17)10(16)1-2-14/h3-5,10-11,16-17H,1-2,14H2.
What are the key properties of 4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde?
4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde has a molecular weight of 245.22 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde is sourced from PubChem (CID 171881608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).