2-bromo-N-(2-fluorophenyl)but-2-enamide

C10H9BrFNO — CID 54001834

IUPAC2-bromo-N-(2-fluorophenyl)but-2-enamide
SMILESCC=C(Br)C(=O)Nc1ccccc1F
InChIInChI=1S/C10H9BrFNO/c1-2-7(11)10(14)13-9-6-4-3-5-8(9)12/h2-6H,1H3,(H,13,14)
InChIKeyKMDXIHUGVWOXOP-UHFFFAOYSA-N
MW258.09 g/mol
LogP3.06
Rot. Bonds2

About 2-bromo-N-(2-fluorophenyl)but-2-enamide

2-bromo-N-(2-fluorophenyl)but-2-enamide (PubChem CID 54001834) has the molecular formula C10H9BrFNO and a molecular weight of 258.09 g/mol. Its IUPAC name is 2-bromo-N-(2-fluorophenyl)but-2-enamide.

Molecular Properties

Compound Name2-bromo-N-(2-fluorophenyl)but-2-enamide
PubChem CID54001834
Molecular FormulaC10H9BrFNO
Molecular Weight258.09 g/mol
Exact Mass256.99
IUPAC Name2-bromo-N-(2-fluorophenyl)but-2-enamide
SMILESCC=C(Br)C(=O)Nc1ccccc1F
InChIInChI=1S/C10H9BrFNO/c1-2-7(11)10(14)13-9-6-4-3-5-8(9)12/h2-6H,1H3,(H,13,14)
InChIKeyKMDXIHUGVWOXOP-UHFFFAOYSA-N
XLogP3.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-fluorophenyl)but-2-enamide?
The IUPAC name of 2-bromo-N-(2-fluorophenyl)but-2-enamide (CID 54001834) is 2-bromo-N-(2-fluorophenyl)but-2-enamide.
What is the SMILES notation for 2-bromo-N-(2-fluorophenyl)but-2-enamide?
The canonical SMILES for 2-bromo-N-(2-fluorophenyl)but-2-enamide is CC=C(Br)C(=O)Nc1ccccc1F.
What is the InChIKey of 2-bromo-N-(2-fluorophenyl)but-2-enamide?
The InChIKey is KMDXIHUGVWOXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO/c1-2-7(11)10(14)13-9-6-4-3-5-8(9)12/h2-6H,1H3,(H,13,14).
What are the key properties of 2-bromo-N-(2-fluorophenyl)but-2-enamide?
2-bromo-N-(2-fluorophenyl)but-2-enamide has a molecular weight of 258.09 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-fluorophenyl)but-2-enamide is sourced from PubChem (CID 54001834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).