1-(2,2,2-trifluoroacetyl)azepan-4-one

C8H10F3NO2 — CID 84581519

IUPAC1-(2,2,2-trifluoroacetyl)azepan-4-one
SMILESO=C1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H10F3NO2/c9-8(10,11)7(14)12-4-1-2-6(13)3-5-12/h1-5H2
InChIKeyYNFHSHYLEKIMGJ-UHFFFAOYSA-N
MW209.17 g/mol
LogP1.13
Rot. Bonds

About 1-(2,2,2-trifluoroacetyl)azepan-4-one

1-(2,2,2-trifluoroacetyl)azepan-4-one (PubChem CID 84581519) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)azepan-4-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroacetyl)azepan-4-one
PubChem CID84581519
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Name1-(2,2,2-trifluoroacetyl)azepan-4-one
SMILESO=C1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H10F3NO2/c9-8(10,11)7(14)12-4-1-2-6(13)3-5-12/h1-5H2
InChIKeyYNFHSHYLEKIMGJ-UHFFFAOYSA-N
XLogP1.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroacetyl)azepan-4-one?
The IUPAC name of 1-(2,2,2-trifluoroacetyl)azepan-4-one (CID 84581519) is 1-(2,2,2-trifluoroacetyl)azepan-4-one.
What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)azepan-4-one?
The canonical SMILES for 1-(2,2,2-trifluoroacetyl)azepan-4-one is O=C1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(2,2,2-trifluoroacetyl)azepan-4-one?
The InChIKey is YNFHSHYLEKIMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO2/c9-8(10,11)7(14)12-4-1-2-6(13)3-5-12/h1-5H2.
What are the key properties of 1-(2,2,2-trifluoroacetyl)azepan-4-one?
1-(2,2,2-trifluoroacetyl)azepan-4-one has a molecular weight of 209.17 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroacetyl)azepan-4-one is sourced from PubChem (CID 84581519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).