N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide

C13H13F2NO2 — CID 170488999

IUPACN-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(F)c(C=O)cc1F
InChIInChI=1S/C13H13F2NO2/c1-9(18)16-5-3-2-4-10-6-13(15)11(8-17)7-12(10)14/h2,4,6-8H,3,5H2,1H3,(H,16,18)
InChIKeySSENSQJCEXYRFC-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.32
Rot. Bonds5

About N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide

N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide (PubChem CID 170488999) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
PubChem CID170488999
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC NameN-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(F)c(C=O)cc1F
InChIInChI=1S/C13H13F2NO2/c1-9(18)16-5-3-2-4-10-6-13(15)11(8-17)7-12(10)14/h2,4,6-8H,3,5H2,1H3,(H,16,18)
InChIKeySSENSQJCEXYRFC-UHFFFAOYSA-N
XLogP2.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489316
N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
CID 170488674
N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide
CID 170489087
N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170489764
N-[4-(4-amino-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170488732
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192
N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide
CID 170488686
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489560
N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide
CID 170488656
N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide
CID 170488494
N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide
CID 170488718

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide (CID 170488999) is N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1cc(F)c(C=O)cc1F.
What is the InChIKey of N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide?
The InChIKey is SSENSQJCEXYRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-9(18)16-5-3-2-4-10-6-13(15)11(8-17)7-12(10)14/h2,4,6-8H,3,5H2,1H3,(H,16,18).
What are the key properties of N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide?
N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide has a molecular weight of 253.25 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).