3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide

C13H15BrFNO — CID 73010614

IUPAC3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
SMILESCCC(C)NC(=O)C=Cc1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFNO/c1-3-9(2)16-13(17)7-4-10-8-11(14)5-6-12(10)15/h4-9H,3H2,1-2H3,(H,16,17)
InChIKeyLVSHIZDGQFFTRG-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.52
Rot. Bonds4

About 3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide

3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide (PubChem CID 73010614) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
PubChem CID73010614
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
SMILESCCC(C)NC(=O)C=Cc1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFNO/c1-3-9(2)16-13(17)7-4-10-8-11(14)5-6-12(10)15/h4-9H,3H2,1-2H3,(H,16,17)
InChIKeyLVSHIZDGQFFTRG-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.52
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

2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630606
(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide
CID 7860851
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 43240229
3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950062
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500806
2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid
CID 77061218
5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82010450
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
(E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8759989
(E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide
CID 47080899

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide (CID 73010614) is 3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide is CCC(C)NC(=O)C=Cc1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide?
The InChIKey is LVSHIZDGQFFTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-3-9(2)16-13(17)7-4-10-8-11(14)5-6-12(10)15/h4-9H,3H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide?
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide has a molecular weight of 300.17 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide is sourced from PubChem (CID 73010614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).