4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane

C15H21F2NO2 — CID 126813428

IUPAC4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane
SMILESCCc1cc(OC)ccc1CN1CCOCC(F)(F)C1
InChIInChI=1S/C15H21F2NO2/c1-3-12-8-14(19-2)5-4-13(12)9-18-6-7-20-11-15(16,17)10-18/h4-5,8H,3,6-7,9-11H2,1-2H3
InChIKeyLXUITQDBOPPHFM-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.73
Rot. Bonds4

About 4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane

4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane (PubChem CID 126813428) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is 4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane.

Molecular Properties

Compound Name4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane
PubChem CID126813428
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Name4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane
SMILESCCc1cc(OC)ccc1CN1CCOCC(F)(F)C1
InChIInChI=1S/C15H21F2NO2/c1-3-12-8-14(19-2)5-4-13(12)9-18-6-7-20-11-15(16,17)10-18/h4-5,8H,3,6-7,9-11H2,1-2H3
InChIKeyLXUITQDBOPPHFM-UHFFFAOYSA-N
XLogP2.73
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane?
The IUPAC name of 4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane (CID 126813428) is 4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane.
What is the SMILES notation for 4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane?
The canonical SMILES for 4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane is CCc1cc(OC)ccc1CN1CCOCC(F)(F)C1.
What is the InChIKey of 4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane?
The InChIKey is LXUITQDBOPPHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-3-12-8-14(19-2)5-4-13(12)9-18-6-7-20-11-15(16,17)10-18/h4-5,8H,3,6-7,9-11H2,1-2H3.
What are the key properties of 4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane?
4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane has a molecular weight of 285.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-4-methoxyphenyl)methyl]-6,6-difluoro-1,4-oxazepane is sourced from PubChem (CID 126813428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).