4-(3,5-difluoro-4-nitrophenyl)but-3-enamide

C10H8F2N2O3 — CID 170798572

IUPAC4-(3,5-difluoro-4-nitrophenyl)but-3-enamide
SMILESNC(=O)CC=Cc1cc(F)c([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H8F2N2O3/c11-7-4-6(2-1-3-9(13)15)5-8(12)10(7)14(16)17/h1-2,4-5H,3H2,(H2,13,15)
InChIKeyVGCXXOWBBURIPQ-UHFFFAOYSA-N
MW242.18 g/mol
LogP1.76
Rot. Bonds4

About 4-(3,5-difluoro-4-nitrophenyl)but-3-enamide

4-(3,5-difluoro-4-nitrophenyl)but-3-enamide (PubChem CID 170798572) has the molecular formula C10H8F2N2O3 and a molecular weight of 242.18 g/mol. Its IUPAC name is 4-(3,5-difluoro-4-nitrophenyl)but-3-enamide.

Molecular Properties

Compound Name4-(3,5-difluoro-4-nitrophenyl)but-3-enamide
PubChem CID170798572
Molecular FormulaC10H8F2N2O3
Molecular Weight242.18 g/mol
Exact Mass242.05
IUPAC Name4-(3,5-difluoro-4-nitrophenyl)but-3-enamide
SMILESNC(=O)CC=Cc1cc(F)c([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H8F2N2O3/c11-7-4-6(2-1-3-9(13)15)5-8(12)10(7)14(16)17/h1-2,4-5H,3H2,(H2,13,15)
InChIKeyVGCXXOWBBURIPQ-UHFFFAOYSA-N
XLogP1.76
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol
CID 170477214
5-(3-chloroprop-1-enyl)-1,3-difluoro-2-nitrobenzene
CID 169477951
4-(3-fluoro-2-nitrophenyl)but-3-enamide
CID 170798325
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide
CID 170798570
4-(3,5-dichloro-4-fluorophenyl)but-3-enamide
CID 170797705
4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide
CID 170798796
4-[3-fluoro-5-(hydroxymethyl)phenyl]but-3-enamide
CID 170797801
4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enamide
CID 170798409
4-(3,5-dimethylphenyl)but-3-enamide
CID 170797430
(E)-4-(4-fluorophenyl)but-3-enamide
CID 101344371
4-(3-amino-2-nitrophenyl)but-3-enamide
CID 170798265
4-(2,6-dichloro-4-pyridinyl)but-3-enamide
CID 170798983

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-4-nitrophenyl)but-3-enamide?
The IUPAC name of 4-(3,5-difluoro-4-nitrophenyl)but-3-enamide (CID 170798572) is 4-(3,5-difluoro-4-nitrophenyl)but-3-enamide.
What is the SMILES notation for 4-(3,5-difluoro-4-nitrophenyl)but-3-enamide?
The canonical SMILES for 4-(3,5-difluoro-4-nitrophenyl)but-3-enamide is NC(=O)CC=Cc1cc(F)c([N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-(3,5-difluoro-4-nitrophenyl)but-3-enamide?
The InChIKey is VGCXXOWBBURIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O3/c11-7-4-6(2-1-3-9(13)15)5-8(12)10(7)14(16)17/h1-2,4-5H,3H2,(H2,13,15).
What are the key properties of 4-(3,5-difluoro-4-nitrophenyl)but-3-enamide?
4-(3,5-difluoro-4-nitrophenyl)but-3-enamide has a molecular weight of 242.18 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-4-nitrophenyl)but-3-enamide is sourced from PubChem (CID 170798572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).