2-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde

C24H16Br2F3NO4 — CID 87677131

IUPAC2-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde
SMILESO=CN1CCOC(c2cc3c(cc2F)OC(c2ccc(Br)cc2F)(c2ccc(Br)cc2F)O3)C1
InChIInChI=1S/C24H16Br2F3NO4/c25-13-1-3-16(19(28)7-13)24(17-4-2-14(26)8-20(17)29)33-21-9-15(18(27)10-22(21)34-24)23-11-30(12-31)5-6-32-23/h1-4,7-10,12,23H,5-6,11H2
InChIKeyXZDLXJHEUZXOEW-UHFFFAOYSA-N
MW599.20 g/mol
LogP5.83
Rot. Bonds4

About 2-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde

2-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde (PubChem CID 87677131) has the molecular formula C24H16Br2F3NO4 and a molecular weight of 599.20 g/mol. Its IUPAC name is 2-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde
PubChem CID87677131
Molecular FormulaC24H16Br2F3NO4
Molecular Weight599.20 g/mol
Exact Mass596.94
IUPAC Name2-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde
SMILESO=CN1CCOC(c2cc3c(cc2F)OC(c2ccc(Br)cc2F)(c2ccc(Br)cc2F)O3)C1
InChIInChI=1S/C24H16Br2F3NO4/c25-13-1-3-16(19(28)7-13)24(17-4-2-14(26)8-20(17)29)33-21-9-15(18(27)10-22(21)34-24)23-11-30(12-31)5-6-32-23/h1-4,7-10,12,23H,5-6,11H2
InChIKeyXZDLXJHEUZXOEW-UHFFFAOYSA-N
XLogP5.83
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.20
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde (CID 87677131) is 2-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde is O=CN1CCOC(c2cc3c(cc2F)OC(c2ccc(Br)cc2F)(c2ccc(Br)cc2F)O3)C1.
What is the InChIKey of 2-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde?
The InChIKey is XZDLXJHEUZXOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Br2F3NO4/c25-13-1-3-16(19(28)7-13)24(17-4-2-14(26)8-20(17)29)33-21-9-15(18(27)10-22(21)34-24)23-11-30(12-31)5-6-32-23/h1-4,7-10,12,23H,5-6,11H2.
What are the key properties of 2-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde?
2-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde has a molecular weight of 599.20 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(4-bromo-2-fluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]morpholine-4-carbaldehyde is sourced from PubChem (CID 87677131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).