2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane

C12H15F2NO — CID 65035224

IUPAC2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane
SMILESCC1CNCC(c2ccc(F)c(F)c2)OC1
InChIInChI=1S/C12H15F2NO/c1-8-5-15-6-12(16-7-8)9-2-3-10(13)11(14)4-9/h2-4,8,12,15H,5-7H2,1H3
InChIKeyMLDMVQCOTRMJOD-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.26
Rot. Bonds1

About 2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane

2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane (PubChem CID 65035224) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane
PubChem CID65035224
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane
SMILESCC1CNCC(c2ccc(F)c(F)c2)OC1
InChIInChI=1S/C12H15F2NO/c1-8-5-15-6-12(16-7-8)9-2-3-10(13)11(14)4-9/h2-4,8,12,15H,5-7H2,1H3
InChIKeyMLDMVQCOTRMJOD-UHFFFAOYSA-N
XLogP2.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane?
The IUPAC name of 2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane (CID 65035224) is 2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane.
What is the SMILES notation for 2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane?
The canonical SMILES for 2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane is CC1CNCC(c2ccc(F)c(F)c2)OC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane?
The InChIKey is MLDMVQCOTRMJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-8-5-15-6-12(16-7-8)9-2-3-10(13)11(14)4-9/h2-4,8,12,15H,5-7H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane?
2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane has a molecular weight of 227.25 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-6-methyl-1,4-oxazepane is sourced from PubChem (CID 65035224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).