4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide

C12H12FNO2 — CID 170798200

IUPAC4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide
SMILESCc1ccc(F)c(C=O)c1C=CCC(N)=O
InChIInChI=1S/C12H12FNO2/c1-8-5-6-11(13)10(7-15)9(8)3-2-4-12(14)16/h2-3,5-7H,4H2,1H3,(H2,14,16)
InChIKeyIRADFOUXZRDBQU-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.84
Rot. Bonds4

About 4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide

4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide (PubChem CID 170798200) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide.

Molecular Properties

Compound Name4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide
PubChem CID170798200
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide
SMILESCc1ccc(F)c(C=O)c1C=CCC(N)=O
InChIInChI=1S/C12H12FNO2/c1-8-5-6-11(13)10(7-15)9(8)3-2-4-12(14)16/h2-3,5-7H,4H2,1H3,(H2,14,16)
InChIKeyIRADFOUXZRDBQU-UHFFFAOYSA-N
XLogP1.84
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-enyl)-6-fluoro-3-methylbenzaldehyde
CID 169463814
6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde
CID 170482144
2-(4-chlorobut-1-enyl)-6-fluoro-3-methylbenzaldehyde
CID 170499424
4-(5-fluoro-2-methylphenyl)but-3-enamide
CID 170797411
4-(2,4,6-trimethylphenyl)but-3-enamide
CID 170797721
2,6-difluoro-3-methylbenzaldehyde
CID 2774137
3-fluoro-2-formyl-6-methylbenzoic acid
CID 170904709
4-(4-chloro-2-fluoro-5-methylphenyl)but-3-enamide
CID 170797729
4-(5-amino-2-fluorophenyl)but-3-enamide
CID 170797575
(E)-4-(4-fluorophenyl)but-3-enamide
CID 101344371
2-[(E)-3-aminoprop-1-enyl]-6-fluoro-3-methylphenol
CID 117278700
4-anthracen-9-ylbut-3-enamide
CID 170798903

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide?
The IUPAC name of 4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide (CID 170798200) is 4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide.
What is the SMILES notation for 4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide?
The canonical SMILES for 4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide is Cc1ccc(F)c(C=O)c1C=CCC(N)=O.
What is the InChIKey of 4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide?
The InChIKey is IRADFOUXZRDBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-8-5-6-11(13)10(7-15)9(8)3-2-4-12(14)16/h2-3,5-7H,4H2,1H3,(H2,14,16).
What are the key properties of 4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide?
4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide has a molecular weight of 221.23 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-formyl-6-methylphenyl)but-3-enamide is sourced from PubChem (CID 170798200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).