4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine

C14H18Br2FNO — CID 114780762

IUPAC4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine
SMILESCC1(C)CN(Cc2cc(F)cc(Br)c2)CC(CBr)O1
InChIInChI=1S/C14H18Br2FNO/c1-14(2)9-18(8-13(6-15)19-14)7-10-3-11(16)5-12(17)4-10/h3-5,13H,6-9H2,1-2H3
InChIKeyGGEZSKKGUDDZML-UHFFFAOYSA-N
MW395.11 g/mol
LogP3.96
Rot. Bonds3

About 4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine

4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine (PubChem CID 114780762) has the molecular formula C14H18Br2FNO and a molecular weight of 395.11 g/mol. Its IUPAC name is 4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine.

Molecular Properties

Compound Name4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine
PubChem CID114780762
Molecular FormulaC14H18Br2FNO
Molecular Weight395.11 g/mol
Exact Mass392.97
IUPAC Name4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine
SMILESCC1(C)CN(Cc2cc(F)cc(Br)c2)CC(CBr)O1
InChIInChI=1S/C14H18Br2FNO/c1-14(2)9-18(8-13(6-15)19-14)7-10-3-11(16)5-12(17)4-10/h3-5,13H,6-9H2,1-2H3
InChIKeyGGEZSKKGUDDZML-UHFFFAOYSA-N
XLogP3.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.11
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine?
The IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine (CID 114780762) is 4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine.
What is the SMILES notation for 4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine?
The canonical SMILES for 4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine is CC1(C)CN(Cc2cc(F)cc(Br)c2)CC(CBr)O1.
What is the InChIKey of 4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine?
The InChIKey is GGEZSKKGUDDZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2FNO/c1-14(2)9-18(8-13(6-15)19-14)7-10-3-11(16)5-12(17)4-10/h3-5,13H,6-9H2,1-2H3.
What are the key properties of 4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine?
4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine has a molecular weight of 395.11 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine is sourced from PubChem (CID 114780762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).