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

C13H17BrFNO — CID 61037691

IUPAC4-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylmorpholine
SMILESCC1(C)CN(Cc2ccc(F)c(Br)c2)CCO1
InChIInChI=1S/C13H17BrFNO/c1-13(2)9-16(5-6-17-13)8-10-3-4-12(15)11(14)7-10/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyWSJZPKHKCDRKQR-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.20
Rot. Bonds2

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

4-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylmorpholine (PubChem CID 61037691) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylmorpholine.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylmorpholine
PubChem CID61037691
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name4-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylmorpholine
SMILESCC1(C)CN(Cc2ccc(F)c(Br)c2)CCO1
InChIInChI=1S/C13H17BrFNO/c1-13(2)9-16(5-6-17-13)8-10-3-4-12(15)11(14)7-10/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyWSJZPKHKCDRKQR-UHFFFAOYSA-N
XLogP3.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylmorpholine?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylmorpholine (CID 61037691) is 4-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylmorpholine.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylmorpholine?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylmorpholine is CC1(C)CN(Cc2ccc(F)c(Br)c2)CCO1.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylmorpholine?
The InChIKey is WSJZPKHKCDRKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-13(2)9-16(5-6-17-13)8-10-3-4-12(15)11(14)7-10/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylmorpholine?
4-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylmorpholine has a molecular weight of 302.19 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylmorpholine is sourced from PubChem (CID 61037691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).