4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine

C13H16BrF2NO — CID 68986820

IUPAC4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C13H16BrF2NO/c1-13(2)8-18-4-3-17(13)7-10-11(15)5-9(14)6-12(10)16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyYAFMBESNDCYTIF-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.34
Rot. Bonds2

About 4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine

4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine (PubChem CID 68986820) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is 4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine.

Molecular Properties

Compound Name4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine
PubChem CID68986820
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C13H16BrF2NO/c1-13(2)8-18-4-3-17(13)7-10-11(15)5-9(14)6-12(10)16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyYAFMBESNDCYTIF-UHFFFAOYSA-N
XLogP3.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine?
The IUPAC name of 4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine (CID 68986820) is 4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine.
What is the SMILES notation for 4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine?
The canonical SMILES for 4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine is CC1(C)COCCN1Cc1c(F)cc(Br)cc1F.
What is the InChIKey of 4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine?
The InChIKey is YAFMBESNDCYTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c1-13(2)8-18-4-3-17(13)7-10-11(15)5-9(14)6-12(10)16/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine?
4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine has a molecular weight of 320.18 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2,6-difluorophenyl)methyl]-3,3-dimethylmorpholine is sourced from PubChem (CID 68986820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).