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

C14H18FNO4 — CID 171883370

IUPACN-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1c(C)ccc(F)c1C=O
InChIInChI=1S/C14H18FNO4/c1-8-3-4-11(15)10(7-17)13(8)14(20)12(19)5-6-16-9(2)18/h3-4,7,12,14,19-20H,5-6H2,1-2H3,(H,16,18)
InChIKeyDBOZPFLCQPUYGZ-UHFFFAOYSA-N
MW283.30 g/mol
LogP0.87
Rot. Bonds6

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

N-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171883370) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is N-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171883370
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC NameN-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1c(C)ccc(F)c1C=O
InChIInChI=1S/C14H18FNO4/c1-8-3-4-11(15)10(7-17)13(8)14(20)12(19)5-6-16-9(2)18/h3-4,7,12,14,19-20H,5-6H2,1-2H3,(H,16,18)
InChIKeyDBOZPFLCQPUYGZ-UHFFFAOYSA-N
XLogP0.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.87
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

2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde
CID 171890538
N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide
CID 171882871
N-[4-(5-fluoro-6-methyl-2-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882758
N-[4-(2,5-difluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882620
N-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882639
N-[4-(5-formylfuran-2-yl)-3,4-dihydroxybutyl]acetamide
CID 171882477
N-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl]acetamide
CID 171883561
N-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide
CID 171882482
N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882960
N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882590
N-[3,4-dihydroxy-4-(4-methyl-3-pyridinyl)butyl]acetamide
CID 171882544
4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
CID 171883365

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide (CID 171883370) is N-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1c(C)ccc(F)c1C=O.
What is the InChIKey of N-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is DBOZPFLCQPUYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-8-3-4-11(15)10(7-17)13(8)14(20)12(19)5-6-16-9(2)18/h3-4,7,12,14,19-20H,5-6H2,1-2H3,(H,16,18).
What are the key properties of N-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 283.30 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171883370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).