N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide

C13H17FN2O — CID 170488686

IUPACN-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(F)cc(N)c1C
InChIInChI=1S/C13H17FN2O/c1-9-11(7-12(14)8-13(9)15)5-3-4-6-16-10(2)17/h3,5,7-8H,4,6,15H2,1-2H3,(H,16,17)
InChIKeyCUIXMZAMDUPPJP-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.26
Rot. Bonds4

About N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide

N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide (PubChem CID 170488686) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide
PubChem CID170488686
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC NameN-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(F)cc(N)c1C
InChIInChI=1S/C13H17FN2O/c1-9-11(7-12(14)8-13(9)15)5-3-4-6-16-10(2)17/h3,5,7-8H,4,6,15H2,1-2H3,(H,16,17)
InChIKeyCUIXMZAMDUPPJP-UHFFFAOYSA-N
XLogP2.26
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.26
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-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide
CID 170488718
N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide
CID 170488702
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-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide
CID 170488656
2-(4-acetamidobut-1-enyl)-4-fluorobenzamide
CID 170489130
N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
CID 170488999
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
N-[4-(4-amino-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170488732
methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate
CID 170489571
N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide
CID 170488494
N-[4-(2-fluoro-3-methyl-4-pyridinyl)but-3-enyl]acetamide
CID 170489742

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide (CID 170488686) is N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1cc(F)cc(N)c1C.
What is the InChIKey of N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide?
The InChIKey is CUIXMZAMDUPPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-9-11(7-12(14)8-13(9)15)5-3-4-6-16-10(2)17/h3,5,7-8H,4,6,15H2,1-2H3,(H,16,17).
What are the key properties of N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide?
N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide has a molecular weight of 236.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).