N-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide

C13H16FNO4 — CID 171882956

IUPACN-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1c(F)cccc1C=O
InChIInChI=1S/C13H16FNO4/c1-8(17)15-6-5-11(18)13(19)12-9(7-16)3-2-4-10(12)14/h2-4,7,11,13,18-19H,5-6H2,1H3,(H,15,17)
InChIKeyYAVDCPFSCAOHMR-UHFFFAOYSA-N
MW269.27 g/mol
LogP0.56
Rot. Bonds6

About N-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide

N-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171882956) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is N-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171882956
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC NameN-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1c(F)cccc1C=O
InChIInChI=1S/C13H16FNO4/c1-8(17)15-6-5-11(18)13(19)12-9(7-16)3-2-4-10(12)14/h2-4,7,11,13,18-19H,5-6H2,1H3,(H,15,17)
InChIKeyYAVDCPFSCAOHMR-UHFFFAOYSA-N
XLogP0.56
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide (CID 171882956) is N-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1c(F)cccc1C=O.
What is the InChIKey of N-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is YAVDCPFSCAOHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-8(17)15-6-5-11(18)13(19)12-9(7-16)3-2-4-10(12)14/h2-4,7,11,13,18-19H,5-6H2,1H3,(H,15,17).
What are the key properties of N-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 269.27 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171882956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).