5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one

C12H11BrF3NO2 — CID 66665599

IUPAC5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one
SMILESO=C1COCCC(c2cc(Br)ccc2F)(C(F)F)N1
InChIInChI=1S/C12H11BrF3NO2/c13-7-1-2-9(14)8(5-7)12(11(15)16)3-4-19-6-10(18)17-12/h1-2,5,11H,3-4,6H2,(H,17,18)
InChIKeyFICZRDUOPRAYIK-UHFFFAOYSA-N
MW338.12 g/mol
LogP2.59
Rot. Bonds2

About 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one

5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one (PubChem CID 66665599) has the molecular formula C12H11BrF3NO2 and a molecular weight of 338.12 g/mol. Its IUPAC name is 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one.

Molecular Properties

Compound Name5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one
PubChem CID66665599
Molecular FormulaC12H11BrF3NO2
Molecular Weight338.12 g/mol
Exact Mass336.99
IUPAC Name5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one
SMILESO=C1COCCC(c2cc(Br)ccc2F)(C(F)F)N1
InChIInChI=1S/C12H11BrF3NO2/c13-7-1-2-9(14)8(5-7)12(11(15)16)3-4-19-6-10(18)17-12/h1-2,5,11H,3-4,6H2,(H,17,18)
InChIKeyFICZRDUOPRAYIK-UHFFFAOYSA-N
XLogP2.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one?
The IUPAC name of 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one (CID 66665599) is 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one.
What is the SMILES notation for 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one?
The canonical SMILES for 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one is O=C1COCCC(c2cc(Br)ccc2F)(C(F)F)N1.
What is the InChIKey of 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one?
The InChIKey is FICZRDUOPRAYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO2/c13-7-1-2-9(14)8(5-7)12(11(15)16)3-4-19-6-10(18)17-12/h1-2,5,11H,3-4,6H2,(H,17,18).
What are the key properties of 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one?
5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one has a molecular weight of 338.12 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-1,4-oxazepan-3-one is sourced from PubChem (CID 66665599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).