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

C13H15F2NO2 — CID 170489005

IUPACN-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide
SMILESCOc1c(F)cc(C=CCCNC(C)=O)cc1F
InChIInChI=1S/C13H15F2NO2/c1-9(17)16-6-4-3-5-10-7-11(14)13(18-2)12(15)8-10/h3,5,7-8H,4,6H2,1-2H3,(H,16,17)
InChIKeyWEAIRXDSRNXTAP-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.51
Rot. Bonds5

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

N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide (PubChem CID 170489005) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide
PubChem CID170489005
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC NameN-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide
SMILESCOc1c(F)cc(C=CCCNC(C)=O)cc1F
InChIInChI=1S/C13H15F2NO2/c1-9(17)16-6-4-3-5-10-7-11(14)13(18-2)12(15)8-10/h3,5,7-8H,4,6H2,1-2H3,(H,16,17)
InChIKeyWEAIRXDSRNXTAP-UHFFFAOYSA-N
XLogP2.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170489069
N-[4-[4-(chloromethyl)-3-fluorophenyl]but-3-enyl]acetamide
CID 170488498
N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
CID 170488999
N-[4-(6-methoxy-3-pyridinyl)but-3-enyl]acetamide
CID 170488425
methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
CID 170489218
methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate
CID 170488502
methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate
CID 170489571
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
N-[4-(3-methylphenyl)but-3-enyl]acetamide
CID 170488073

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide (CID 170489005) is N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide is COc1c(F)cc(C=CCCNC(C)=O)cc1F.
What is the InChIKey of N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide?
The InChIKey is WEAIRXDSRNXTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-9(17)16-6-4-3-5-10-7-11(14)13(18-2)12(15)8-10/h3,5,7-8H,4,6H2,1-2H3,(H,16,17).
What are the key properties of N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide?
N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide has a molecular weight of 255.26 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170489005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).