2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone

C8H9F3O2 — CID 45080877

IUPAC2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone
SMILESO=C(C1=COCCCC1)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c9-8(10,11)7(12)6-3-1-2-4-13-5-6/h5H,1-4H2
InChIKeyRNJBDBPDNHKMFC-UHFFFAOYSA-N
MW194.15 g/mol
LogP2.20
Rot. Bonds1

About 2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone

2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone (PubChem CID 45080877) has the molecular formula C8H9F3O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone
PubChem CID45080877
Molecular FormulaC8H9F3O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Name2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone
SMILESO=C(C1=COCCCC1)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c9-8(10,11)7(12)6-3-1-2-4-13-5-6/h5H,1-4H2
InChIKeyRNJBDBPDNHKMFC-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone (CID 45080877) is 2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone is O=C(C1=COCCCC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone?
The InChIKey is RNJBDBPDNHKMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2/c9-8(10,11)7(12)6-3-1-2-4-13-5-6/h5H,1-4H2.
What are the key properties of 2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone?
2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone has a molecular weight of 194.15 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(2,3,4,5-tetrahydrooxepin-6-yl)ethanone is sourced from PubChem (CID 45080877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).