4-(4-bromo-2,5-difluorophenyl)but-3-enamide

C10H8BrF2NO — CID 170798989

IUPAC4-(4-bromo-2,5-difluorophenyl)but-3-enamide
SMILESNC(=O)CC=Cc1cc(F)c(Br)cc1F
InChIInChI=1S/C10H8BrF2NO/c11-7-5-8(12)6(4-9(7)13)2-1-3-10(14)15/h1-2,4-5H,3H2,(H2,14,15)
InChIKeyXNLRDUNLRWMNJR-UHFFFAOYSA-N
MW276.08 g/mol
LogP2.62
Rot. Bonds3

About 4-(4-bromo-2,5-difluorophenyl)but-3-enamide

4-(4-bromo-2,5-difluorophenyl)but-3-enamide (PubChem CID 170798989) has the molecular formula C10H8BrF2NO and a molecular weight of 276.08 g/mol. Its IUPAC name is 4-(4-bromo-2,5-difluorophenyl)but-3-enamide.

Molecular Properties

Compound Name4-(4-bromo-2,5-difluorophenyl)but-3-enamide
PubChem CID170798989
Molecular FormulaC10H8BrF2NO
Molecular Weight276.08 g/mol
Exact Mass274.98
IUPAC Name4-(4-bromo-2,5-difluorophenyl)but-3-enamide
SMILESNC(=O)CC=Cc1cc(F)c(Br)cc1F
InChIInChI=1S/C10H8BrF2NO/c11-7-5-8(12)6(4-9(7)13)2-1-3-10(14)15/h1-2,4-5H,3H2,(H2,14,15)
InChIKeyXNLRDUNLRWMNJR-UHFFFAOYSA-N
XLogP2.62
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-difluorophenyl)but-3-enamide?
The IUPAC name of 4-(4-bromo-2,5-difluorophenyl)but-3-enamide (CID 170798989) is 4-(4-bromo-2,5-difluorophenyl)but-3-enamide.
What is the SMILES notation for 4-(4-bromo-2,5-difluorophenyl)but-3-enamide?
The canonical SMILES for 4-(4-bromo-2,5-difluorophenyl)but-3-enamide is NC(=O)CC=Cc1cc(F)c(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2,5-difluorophenyl)but-3-enamide?
The InChIKey is XNLRDUNLRWMNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO/c11-7-5-8(12)6(4-9(7)13)2-1-3-10(14)15/h1-2,4-5H,3H2,(H2,14,15).
What are the key properties of 4-(4-bromo-2,5-difluorophenyl)but-3-enamide?
4-(4-bromo-2,5-difluorophenyl)but-3-enamide has a molecular weight of 276.08 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-difluorophenyl)but-3-enamide is sourced from PubChem (CID 170798989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).