N-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide

C12H15FN2O — CID 170488365

IUPACN-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1c(N)cccc1F
InChIInChI=1S/C12H15FN2O/c1-9(16)15-8-3-2-5-10-11(13)6-4-7-12(10)14/h2,4-7H,3,8,14H2,1H3,(H,15,16)
InChIKeySXZKXWNDAXYRLW-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.95
Rot. Bonds4

About N-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide

N-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide (PubChem CID 170488365) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is N-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide
PubChem CID170488365
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC NameN-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1c(N)cccc1F
InChIInChI=1S/C12H15FN2O/c1-9(16)15-8-3-2-5-10-11(13)6-4-7-12(10)14/h2,4-7H,3,8,14H2,1H3,(H,15,16)
InChIKeySXZKXWNDAXYRLW-UHFFFAOYSA-N
XLogP1.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.95
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-2-hydroxyphenyl)but-3-enyl]acetamide
CID 170488443
N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]acetamide
CID 170488730
N-[4-(4-amino-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170488732
N-[4-(3-amino-4-hydroxyphenyl)but-3-enyl]acetamide
CID 170488438
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
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-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489560
methyl (E)-3-(2-amino-6-fluorophenyl)prop-2-enoate
CID 69423141
2-(4-acetamidobut-1-enyl)-4-fluorobenzamide
CID 170489130
tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate
CID 170490150
N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
CID 170488999

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide (CID 170488365) is N-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1c(N)cccc1F.
What is the InChIKey of N-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide?
The InChIKey is SXZKXWNDAXYRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-9(16)15-8-3-2-5-10-11(13)6-4-7-12(10)14/h2,4-7H,3,8,14H2,1H3,(H,15,16).
What are the key properties of N-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide?
N-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide has a molecular weight of 222.26 g/mol, XLogP of 1.95, 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-6-fluorophenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).