(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide

C13H15BrFNO — CID 8779992

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFNO/c1-13(2,3)16-12(17)7-4-9-8-10(14)5-6-11(9)15/h4-8H,1-3H3,(H,16,17)/b7-4+
InChIKeyLKHXGWITRFGNJL-QPJJXVBHSA-N
MW300.17 g/mol
LogP3.52
Rot. Bonds2

About (E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide (PubChem CID 8779992) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
PubChem CID8779992
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFNO/c1-13(2,3)16-12(17)7-4-9-8-10(14)5-6-11(9)15/h4-8H,1-3H3,(H,16,17)/b7-4+
InChIKeyLKHXGWITRFGNJL-QPJJXVBHSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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

(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500806
(E)-3-(5-bromo-2-ethoxyphenyl)-N-tert-butylprop-2-enamide
CID 734157
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
(E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8759989
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614
3-(5-bromo-2-fluorophenyl)-N-[(E)-hydrazinylidenemethyl]prop-2-enamide
CID 137156597
(E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26911342
(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide
CID 7860851
(E)-3-(5-bromo-2-fluorophenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571082
2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630606
(E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 115629944
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092009

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide (CID 8779992) is (E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide is CC(C)(C)NC(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide?
The InChIKey is LKHXGWITRFGNJL-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-13(2,3)16-12(17)7-4-9-8-10(14)5-6-11(9)15/h4-8H,1-3H3,(H,16,17)/b7-4+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide has a molecular weight of 300.17 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide is sourced from PubChem (CID 8779992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).