2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde

C12H13BrFNO2 — CID 87616331

IUPAC2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde
SMILESO=CC(c1ccc(Br)c(F)c1)N1CCOCC1
InChIInChI=1S/C12H13BrFNO2/c13-10-2-1-9(7-11(10)14)12(8-16)15-3-5-17-6-4-15/h1-2,7-8,12H,3-6H2
InChIKeyHWVRPWCFTRBWDD-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.16
Rot. Bonds3

About 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde

2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde (PubChem CID 87616331) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde
PubChem CID87616331
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde
SMILESO=CC(c1ccc(Br)c(F)c1)N1CCOCC1
InChIInChI=1S/C12H13BrFNO2/c13-10-2-1-9(7-11(10)14)12(8-16)15-3-5-17-6-4-15/h1-2,7-8,12H,3-6H2
InChIKeyHWVRPWCFTRBWDD-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde (CID 87616331) is 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde is O=CC(c1ccc(Br)c(F)c1)N1CCOCC1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde?
The InChIKey is HWVRPWCFTRBWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c13-10-2-1-9(7-11(10)14)12(8-16)15-3-5-17-6-4-15/h1-2,7-8,12H,3-6H2.
What are the key properties of 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde?
2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde has a molecular weight of 302.14 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde is sourced from PubChem (CID 87616331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).