5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one

C12H11F4NO2 — CID 66665933

IUPAC5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one
SMILESO=C1COCCC(c2ccccc2F)(C(F)(F)F)N1
InChIInChI=1S/C12H11F4NO2/c13-9-4-2-1-3-8(9)11(12(14,15)16)5-6-19-7-10(18)17-11/h1-4H,5-7H2,(H,17,18)
InChIKeyUXGOHGKGCKSNAW-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.12
Rot. Bonds1

About 5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one

5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one (PubChem CID 66665933) has the molecular formula C12H11F4NO2 and a molecular weight of 277.22 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one
PubChem CID66665933
Molecular FormulaC12H11F4NO2
Molecular Weight277.22 g/mol
Exact Mass277.07
IUPAC Name5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one
SMILESO=C1COCCC(c2ccccc2F)(C(F)(F)F)N1
InChIInChI=1S/C12H11F4NO2/c13-9-4-2-1-3-8(9)11(12(14,15)16)5-6-19-7-10(18)17-11/h1-4H,5-7H2,(H,17,18)
InChIKeyUXGOHGKGCKSNAW-UHFFFAOYSA-N
XLogP2.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one?
The IUPAC name of 5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one (CID 66665933) is 5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one.
What is the SMILES notation for 5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one?
The canonical SMILES for 5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one is O=C1COCCC(c2ccccc2F)(C(F)(F)F)N1.
What is the InChIKey of 5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one?
The InChIKey is UXGOHGKGCKSNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO2/c13-9-4-2-1-3-8(9)11(12(14,15)16)5-6-19-7-10(18)17-11/h1-4H,5-7H2,(H,17,18).
What are the key properties of 5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one?
5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one has a molecular weight of 277.22 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-5-(trifluoromethyl)-1,4-oxazepan-3-one is sourced from PubChem (CID 66665933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).