4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane

C9H15F2NO — CID 130660254

IUPAC4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane
SMILESC=CC(C)N1CCOCC(F)(F)C1
InChIInChI=1S/C9H15F2NO/c1-3-8(2)12-4-5-13-7-9(10,11)6-12/h3,8H,1,4-7H2,2H3
InChIKeyVQJTVMKSOYRRJF-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.53
Rot. Bonds2

About 4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane

4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane (PubChem CID 130660254) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane.

Molecular Properties

Compound Name4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane
PubChem CID130660254
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane
SMILESC=CC(C)N1CCOCC(F)(F)C1
InChIInChI=1S/C9H15F2NO/c1-3-8(2)12-4-5-13-7-9(10,11)6-12/h3,8H,1,4-7H2,2H3
InChIKeyVQJTVMKSOYRRJF-UHFFFAOYSA-N
XLogP1.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane?
The IUPAC name of 4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane (CID 130660254) is 4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane.
What is the SMILES notation for 4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane?
The canonical SMILES for 4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane is C=CC(C)N1CCOCC(F)(F)C1.
What is the InChIKey of 4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane?
The InChIKey is VQJTVMKSOYRRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-3-8(2)12-4-5-13-7-9(10,11)6-12/h3,8H,1,4-7H2,2H3.
What are the key properties of 4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane?
4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane has a molecular weight of 191.22 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-en-2-yl-6,6-difluoro-1,4-oxazepane is sourced from PubChem (CID 130660254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).