N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide

C13H15FN2O3 — CID 170489316

IUPACN-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc([N+](=O)[O-])c(C)cc1F
InChIInChI=1S/C13H15FN2O3/c1-9-7-12(14)11(8-13(9)16(18)19)5-3-4-6-15-10(2)17/h3,5,7-8H,4,6H2,1-2H3,(H,15,17)
InChIKeyHRPHAJMAKIWEKU-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.58
Rot. Bonds5

About N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide

N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide (PubChem CID 170489316) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide
PubChem CID170489316
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC NameN-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc([N+](=O)[O-])c(C)cc1F
InChIInChI=1S/C13H15FN2O3/c1-9-7-12(14)11(8-13(9)16(18)19)5-3-4-6-15-10(2)17/h3,5,7-8H,4,6H2,1-2H3,(H,15,17)
InChIKeyHRPHAJMAKIWEKU-UHFFFAOYSA-N
XLogP2.58
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127
1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170498072
N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide
CID 170489087
N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
CID 170488999
N-[4-(3-formyl-4-nitrophenyl)but-3-enyl]acetamide
CID 170489356
N-[4-(4-formyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489361
methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate
CID 170496713
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192
N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide
CID 170489567
N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830726
S-[4-(2,5-difluoro-4-nitrophenyl)but-3-enyl] ethanethioate
CID 170480781

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide (CID 170489316) is N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1cc([N+](=O)[O-])c(C)cc1F.
What is the InChIKey of N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide?
The InChIKey is HRPHAJMAKIWEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-9-7-12(14)11(8-13(9)16(18)19)5-3-4-6-15-10(2)17/h3,5,7-8H,4,6H2,1-2H3,(H,15,17).
What are the key properties of N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide?
N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide has a molecular weight of 266.27 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170489316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).