(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide

C13H15BrFNO2 — CID 43418129

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
SMILESCCC(CO)NC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFNO2/c1-2-11(8-17)16-13(18)6-3-9-7-10(14)4-5-12(9)15/h3-7,11,17H,2,8H2,1H3,(H,16,18)/b6-3+
InChIKeyCXRUQPGUZJFXEG-ZZXKWVIFSA-N
MW316.17 g/mol
LogP2.49
Rot. Bonds5

About (E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide (PubChem CID 43418129) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
PubChem CID43418129
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
SMILESCCC(CO)NC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFNO2/c1-2-11(8-17)16-13(18)6-3-9-7-10(14)4-5-12(9)15/h3-7,11,17H,2,8H2,1H3,(H,16,18)/b6-3+
InChIKeyCXRUQPGUZJFXEG-ZZXKWVIFSA-N
XLogP2.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide (CID 43418129) is (E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide is CCC(CO)NC(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide?
The InChIKey is CXRUQPGUZJFXEG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-2-11(8-17)16-13(18)6-3-9-7-10(14)4-5-12(9)15/h3-7,11,17H,2,8H2,1H3,(H,16,18)/b6-3+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide has a molecular weight of 316.17 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide is sourced from PubChem (CID 43418129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).