N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide

C13H13FN2O — CID 170488674

IUPACN-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(C#N)cc1F
InChIInChI=1S/C13H13FN2O/c1-10(17)16-7-3-2-4-12-6-5-11(9-15)8-13(12)14/h2,4-6,8H,3,7H2,1H3,(H,16,17)
InChIKeyBRSMPTXOHGJOMJ-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.24
Rot. Bonds4

About N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide

N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide (PubChem CID 170488674) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
PubChem CID170488674
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC NameN-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(C#N)cc1F
InChIInChI=1S/C13H13FN2O/c1-10(17)16-7-3-2-4-12-6-5-11(9-15)8-13(12)14/h2,4-6,8H,3,7H2,1H3,(H,16,17)
InChIKeyBRSMPTXOHGJOMJ-UHFFFAOYSA-N
XLogP2.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
CID 170480115
N-[4-(2-cyano-4-fluorophenyl)but-3-enyl]acetamide
CID 170488687
N-[4-(3-cyanophenyl)but-3-enyl]acetamide
CID 170488372
N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
CID 170488999
methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
CID 170500893
N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170489069
N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide
CID 170488494
N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide
CID 170489087
N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]acetamide
CID 170488730
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192
N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide
CID 170488656
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-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide (CID 170488674) is N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1ccc(C#N)cc1F.
What is the InChIKey of N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide?
The InChIKey is BRSMPTXOHGJOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-10(17)16-7-3-2-4-12-6-5-11(9-15)8-13(12)14/h2,4-6,8H,3,7H2,1H3,(H,16,17).
What are the key properties of N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide?
N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide has a molecular weight of 232.26 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).