N-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide

C12H12ClF2NO — CID 81429076

IUPACN-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1F)NC/C=C/CCl
InChIInChI=1S/C12H12ClF2NO/c13-5-1-2-6-16-12(17)7-9-3-4-10(14)8-11(9)15/h1-4,8H,5-7H2,(H,16,17)/b2-1+
InChIKeyAICKGKULUAISNP-OWOJBTEDSA-N
MW259.68 g/mol
LogP2.42
Rot. Bonds5

About N-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide

N-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide (PubChem CID 81429076) has the molecular formula C12H12ClF2NO and a molecular weight of 259.68 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide
PubChem CID81429076
Molecular FormulaC12H12ClF2NO
Molecular Weight259.68 g/mol
Exact Mass259.06
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1F)NC/C=C/CCl
InChIInChI=1S/C12H12ClF2NO/c13-5-1-2-6-16-12(17)7-9-3-4-10(14)8-11(9)15/h1-4,8H,5-7H2,(H,16,17)/b2-1+
InChIKeyAICKGKULUAISNP-OWOJBTEDSA-N
XLogP2.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.68
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
N-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide
CID 81430040
4-(chloromethyl)-N-[(2,4-difluorophenyl)methyl]benzamide
CID 62228707
N-(2-amino-2-methylpropyl)-2-(2,4-difluorophenyl)acetamide;hydrochloride
CID 119629495
N-(1-chloropropan-2-yl)-2-(2,4-difluorophenyl)acetamide
CID 114299394
4-chloro-N-[3-(2,4-difluorophenyl)-2-oxopropyl]butanamide
CID 58478304
N-[2-(2,4-difluorophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 110789003
N-(5-amino-2,2-dimethylpentyl)-2-(2,4-difluorophenyl)acetamide
CID 106140618
2-(2,4-difluorophenyl)-N-pent-3-ynylacetamide
CID 104581240
2-(2,4-difluorophenyl)-N-pyridin-3-ylacetamide
CID 110488862
N-[(2,4-difluorophenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 110782201
N-(2-chloro-1-phenylethyl)-2-(2,4-difluorophenyl)acetamide
CID 114300048

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide (CID 81429076) is N-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide is O=C(Cc1ccc(F)cc1F)NC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide?
The InChIKey is AICKGKULUAISNP-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H12ClF2NO/c13-5-1-2-6-16-12(17)7-9-3-4-10(14)8-11(9)15/h1-4,8H,5-7H2,(H,16,17)/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide?
N-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide has a molecular weight of 259.68 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-2-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 81429076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).