(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide

C12H13BrFNO2 — CID 30281164

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFNO2/c1-17-7-6-15-12(16)5-2-9-8-10(13)3-4-11(9)14/h2-5,8H,6-7H2,1H3,(H,15,16)/b5-2+
InChIKeySAKYNVFTKAMOCN-GORDUTHDSA-N
MW302.14 g/mol
LogP2.36
Rot. Bonds5

About (E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 30281164) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
PubChem CID30281164
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFNO2/c1-17-7-6-15-12(16)5-2-9-8-10(13)3-4-11(9)14/h2-5,8H,6-7H2,1H3,(H,15,16)/b5-2+
InChIKeySAKYNVFTKAMOCN-GORDUTHDSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092009
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817426
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500806
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614
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
3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide
CID 55770244
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]prop-2-enamide
CID 115362482
3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide
CID 55337279
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide
CID 114751206

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide (CID 30281164) is (E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is SAKYNVFTKAMOCN-GORDUTHDSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-17-7-6-15-12(16)5-2-9-8-10(13)3-4-11(9)14/h2-5,8H,6-7H2,1H3,(H,15,16)/b5-2+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 302.14 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 30281164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).