N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide

C12H12BrF2NO — CID 170489764

IUPACN-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(F)c(Br)c(F)c1
InChIInChI=1S/C12H12BrF2NO/c1-8(17)16-5-3-2-4-9-6-10(14)12(13)11(15)7-9/h2,4,6-7H,3,5H2,1H3,(H,16,17)
InChIKeyJDAKLYYRBUISSD-UHFFFAOYSA-N
MW304.13 g/mol
LogP3.27
Rot. Bonds4

About N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide

N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide (PubChem CID 170489764) has the molecular formula C12H12BrF2NO and a molecular weight of 304.13 g/mol. Its IUPAC name is N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide
PubChem CID170489764
Molecular FormulaC12H12BrF2NO
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC NameN-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(F)c(Br)c(F)c1
InChIInChI=1S/C12H12BrF2NO/c1-8(17)16-5-3-2-4-9-6-10(14)12(13)11(15)7-9/h2,4,6-7H,3,5H2,1H3,(H,16,17)
InChIKeyJDAKLYYRBUISSD-UHFFFAOYSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-amino-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170488732
N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide
CID 170489005
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-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide
CID 170489769
N-[4-(3-methylphenyl)but-3-enyl]acetamide
CID 170488073
N-[4-(3-amino-4-hydroxyphenyl)but-3-enyl]acetamide
CID 170488438
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide
CID 170489715
N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide
CID 170488071

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide (CID 170489764) is N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1cc(F)c(Br)c(F)c1.
What is the InChIKey of N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide?
The InChIKey is JDAKLYYRBUISSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO/c1-8(17)16-5-3-2-4-9-6-10(14)12(13)11(15)7-9/h2,4,6-7H,3,5H2,1H3,(H,16,17).
What are the key properties of N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide?
N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide has a molecular weight of 304.13 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170489764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).