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

C13H18FNO — CID 114872204

IUPAC2-(3-fluorophenyl)-3,6-dimethyl-1,4-oxazepane
SMILESCC1CNC(C)C(c2cccc(F)c2)OC1
InChIInChI=1S/C13H18FNO/c1-9-7-15-10(2)13(16-8-9)11-4-3-5-12(14)6-11/h3-6,9-10,13,15H,7-8H2,1-2H3
InChIKeyVLJCDEJBRCUBGX-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.51
Rot. Bonds1

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

2-(3-fluorophenyl)-3,6-dimethyl-1,4-oxazepane (PubChem CID 114872204) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3,6-dimethyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3,6-dimethyl-1,4-oxazepane
PubChem CID114872204
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name2-(3-fluorophenyl)-3,6-dimethyl-1,4-oxazepane
SMILESCC1CNC(C)C(c2cccc(F)c2)OC1
InChIInChI=1S/C13H18FNO/c1-9-7-15-10(2)13(16-8-9)11-4-3-5-12(14)6-11/h3-6,9-10,13,15H,7-8H2,1-2H3
InChIKeyVLJCDEJBRCUBGX-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 2-(3-fluorophenyl)-3,6-dimethyl-1,4-oxazepane?
The IUPAC name of 2-(3-fluorophenyl)-3,6-dimethyl-1,4-oxazepane (CID 114872204) is 2-(3-fluorophenyl)-3,6-dimethyl-1,4-oxazepane.
What is the SMILES notation for 2-(3-fluorophenyl)-3,6-dimethyl-1,4-oxazepane?
The canonical SMILES for 2-(3-fluorophenyl)-3,6-dimethyl-1,4-oxazepane is CC1CNC(C)C(c2cccc(F)c2)OC1.
What is the InChIKey of 2-(3-fluorophenyl)-3,6-dimethyl-1,4-oxazepane?
The InChIKey is VLJCDEJBRCUBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-9-7-15-10(2)13(16-8-9)11-4-3-5-12(14)6-11/h3-6,9-10,13,15H,7-8H2,1-2H3.
What are the key properties of 2-(3-fluorophenyl)-3,6-dimethyl-1,4-oxazepane?
2-(3-fluorophenyl)-3,6-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 2-(3-fluorophenyl)-3,6-dimethyl-1,4-oxazepane is sourced from PubChem (CID 114872204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).