N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide

C13H15ClFNO — CID 170488494

IUPACN-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(F)c(C)c1Cl
InChIInChI=1S/C13H15ClFNO/c1-9-12(15)7-6-11(13(9)14)5-3-4-8-16-10(2)17/h3,5-7H,4,8H2,1-2H3,(H,16,17)
InChIKeyAIKOAQHPKGSDFG-UHFFFAOYSA-N
MW255.72 g/mol
LogP3.33
Rot. Bonds4

About N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide

N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide (PubChem CID 170488494) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide
PubChem CID170488494
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC NameN-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(F)c(C)c1Cl
InChIInChI=1S/C13H15ClFNO/c1-9-12(15)7-6-11(13(9)14)5-3-4-8-16-10(2)17/h3,5-7H,4,8H2,1-2H3,(H,16,17)
InChIKeyAIKOAQHPKGSDFG-UHFFFAOYSA-N
XLogP3.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]carbamate
CID 170492071
N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide
CID 170489725
N-[4-(2,3,5-trichlorophenyl)but-3-enyl]acetamide
CID 170488463
N-[4-(2-fluoro-3-methyl-4-pyridinyl)but-3-enyl]acetamide
CID 170489742
N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
CID 170488999
N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]acetamide
CID 170488730
N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide
CID 170488539
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
N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
CID 170488674
tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate
CID 170490285
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-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide (CID 170488494) is N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1ccc(F)c(C)c1Cl.
What is the InChIKey of N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide?
The InChIKey is AIKOAQHPKGSDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-9-12(15)7-6-11(13(9)14)5-3-4-8-16-10(2)17/h3,5-7H,4,8H2,1-2H3,(H,16,17).
What are the key properties of N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide?
N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide has a molecular weight of 255.72 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).