2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane

C13H17BrFNO — CID 113484913

IUPAC2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane
SMILESCC1COC(c2cc(Br)ccc2F)CNC1C
InChIInChI=1S/C13H17BrFNO/c1-8-7-17-13(6-16-9(8)2)11-5-10(14)3-4-12(11)15/h3-5,8-9,13,16H,6-7H2,1-2H3
InChIKeyXCHCMBQYPVPORW-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.27
Rot. Bonds1

About 2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane

2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane (PubChem CID 113484913) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane
PubChem CID113484913
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane
SMILESCC1COC(c2cc(Br)ccc2F)CNC1C
InChIInChI=1S/C13H17BrFNO/c1-8-7-17-13(6-16-9(8)2)11-5-10(14)3-4-12(11)15/h3-5,8-9,13,16H,6-7H2,1-2H3
InChIKeyXCHCMBQYPVPORW-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dimethylphenyl)-5,6-dimethyl-1,4-oxazepane
CID 113484909
6-(5-bromo-2-fluorophenyl)-2-methylmorpholine-3-carboxylic acid
CID 82970991
2-(4-bromo-2-fluorophenyl)-5-(2-methylpropyl)morpholine
CID 82970407
2-(3-bromo-4-fluorophenyl)-5-methylmorpholine
CID 62913908
2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82971062
2-(4-bromo-2-fluorophenyl)-5,7-dimethyl-1,4-oxazepane
CID 113376488
5-(5-chloro-2-fluorophenyl)-2-methyl-1,3-oxazolidine
CID 82471413
2-(5-bromo-2-fluorophenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 82970339
8-bromo-2-(5-bromo-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 82970269
2-(5-bromo-2-fluorophenyl)-6-methyl-1,3-thiazinane
CID 66225572
3-(5-bromo-2-fluorophenyl)-2-methylcyclopentan-1-ol
CID 79740139
(2R,5S)-2-(4-fluorophenyl)-5-methylmorpholine;(5S)-2-(4-fluorophenyl)-5-methylmorpholine
CID 158378174

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane (CID 113484913) is 2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane is CC1COC(c2cc(Br)ccc2F)CNC1C.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane?
The InChIKey is XCHCMBQYPVPORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-8-7-17-13(6-16-9(8)2)11-5-10(14)3-4-12(11)15/h3-5,8-9,13,16H,6-7H2,1-2H3.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane?
2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane has a molecular weight of 302.19 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1,4-oxazepane is sourced from PubChem (CID 113484913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).