N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide

C12H14ClFN2O — CID 170488718

IUPACN-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(F)cc(Cl)c1N
InChIInChI=1S/C12H14ClFN2O/c1-8(17)16-5-3-2-4-9-6-10(14)7-11(13)12(9)15/h2,4,6-7H,3,5,15H2,1H3,(H,16,17)
InChIKeyZLNBAZADTGRNSR-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.60
Rot. Bonds4

About N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide

N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide (PubChem CID 170488718) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide
PubChem CID170488718
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC NameN-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(F)cc(Cl)c1N
InChIInChI=1S/C12H14ClFN2O/c1-8(17)16-5-3-2-4-9-6-10(14)7-11(13)12(9)15/h2,4,6-7H,3,5,15H2,1H3,(H,16,17)
InChIKeyZLNBAZADTGRNSR-UHFFFAOYSA-N
XLogP2.60
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide
CID 170488686
N-[4-(4-amino-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170488732
N-[4-(2,3,5-trichlorophenyl)but-3-enyl]acetamide
CID 170488463
2-(4-acetamidobut-1-enyl)-4-fluorobenzamide
CID 170489130
N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide
CID 170488656
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-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489560
N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide
CID 170488702
N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide
CID 170488494
N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide
CID 170488539
N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide
CID 170489725

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide (CID 170488718) is N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1cc(F)cc(Cl)c1N.
What is the InChIKey of N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide?
The InChIKey is ZLNBAZADTGRNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c1-8(17)16-5-3-2-4-9-6-10(14)7-11(13)12(9)15/h2,4,6-7H,3,5,15H2,1H3,(H,16,17).
What are the key properties of N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide?
N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide has a molecular weight of 256.71 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).