3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane

C13H18FNO — CID 146193862

IUPAC3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane
SMILESCC1(C)CNC(c2ccccc2F)COC1
InChIInChI=1S/C13H18FNO/c1-13(2)8-15-12(7-16-9-13)10-5-3-4-6-11(10)14/h3-6,12,15H,7-9H2,1-2H3
InChIKeyWWXUECMZJLEFBI-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.51
Rot. Bonds1

About 3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane

3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane (PubChem CID 146193862) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane.

Molecular Properties

Compound Name3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane
PubChem CID146193862
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane
SMILESCC1(C)CNC(c2ccccc2F)COC1
InChIInChI=1S/C13H18FNO/c1-13(2)8-15-12(7-16-9-13)10-5-3-4-6-11(10)14/h3-6,12,15H,7-9H2,1-2H3
InChIKeyWWXUECMZJLEFBI-UHFFFAOYSA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane?
The IUPAC name of 3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane (CID 146193862) is 3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane.
What is the SMILES notation for 3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane?
The canonical SMILES for 3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane is CC1(C)CNC(c2ccccc2F)COC1.
What is the InChIKey of 3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane?
The InChIKey is WWXUECMZJLEFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-13(2)8-15-12(7-16-9-13)10-5-3-4-6-11(10)14/h3-6,12,15H,7-9H2,1-2H3.
What are the key properties of 3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane?
3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane has a molecular weight of 223.29 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane is sourced from PubChem (CID 146193862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).