2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane

C13H17BrFNO — CID 113376488

IUPAC2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane
SMILESCC1CC(C)OC(c2ccc(Br)cc2F)CN1
InChIInChI=1S/C13H17BrFNO/c1-8-5-9(2)17-13(7-16-8)11-4-3-10(14)6-12(11)15/h3-4,6,8-9,13,16H,5,7H2,1-2H3
InChIKeyHOBUJACGRQDHBX-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.42
Rot. Bonds1

About 2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane

2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane (PubChem CID 113376488) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane
PubChem CID113376488
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane
SMILESCC1CC(C)OC(c2ccc(Br)cc2F)CN1
InChIInChI=1S/C13H17BrFNO/c1-8-5-9(2)17-13(7-16-8)11-4-3-10(14)6-12(11)15/h3-4,6,8-9,13,16H,5,7H2,1-2H3
InChIKeyHOBUJACGRQDHBX-UHFFFAOYSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane (CID 113376488) is 2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane is CC1CC(C)OC(c2ccc(Br)cc2F)CN1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane?
The InChIKey is HOBUJACGRQDHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-8-5-9(2)17-13(7-16-8)11-4-3-10(14)6-12(11)15/h3-4,6,8-9,13,16H,5,7H2,1-2H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane?
2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane has a molecular weight of 302.19 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane is sourced from PubChem (CID 113376488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).