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

C12H13BrFNO2 — CID 43417814

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NCCCO
InChIInChI=1S/C12H13BrFNO2/c13-10-3-4-11(14)9(8-10)2-5-12(17)15-6-1-7-16/h2-5,8,16H,1,6-7H2,(H,15,17)/b5-2+
InChIKeyZCXPNBJXVAKMTJ-GORDUTHDSA-N
MW302.14 g/mol
LogP2.10
Rot. Bonds5

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

(E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)prop-2-enamide (PubChem CID 43417814) 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-(3-hydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)prop-2-enamide
PubChem CID43417814
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NCCCO
InChIInChI=1S/C12H13BrFNO2/c13-10-3-4-11(14)9(8-10)2-5-12(17)15-6-1-7-16/h2-5,8,16H,1,6-7H2,(H,15,17)/b5-2+
InChIKeyZCXPNBJXVAKMTJ-GORDUTHDSA-N
XLogP2.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.10
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)prop-2-enamide (CID 43417814) is (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)prop-2-enamide is O=C(/C=C/c1cc(Br)ccc1F)NCCCO.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)prop-2-enamide?
The InChIKey is ZCXPNBJXVAKMTJ-GORDUTHDSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c13-10-3-4-11(14)9(8-10)2-5-12(17)15-6-1-7-16/h2-5,8,16H,1,6-7H2,(H,15,17)/b5-2+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)prop-2-enamide has a molecular weight of 302.14 g/mol, XLogP of 2.10, 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-(3-hydroxypropyl)prop-2-enamide is sourced from PubChem (CID 43417814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).