5-(trifluoromethyl)azepan-2-one

C7H10F3NO — CID 12579051

IUPAC5-(trifluoromethyl)azepan-2-one
SMILESO=C1CCC(C(F)(F)F)CCN1
InChIInChI=1S/C7H10F3NO/c8-7(9,10)5-1-2-6(12)11-4-3-5/h5H,1-4H2,(H,11,12)
InChIKeyGAHPKOPLKIHIOG-UHFFFAOYSA-N
MW181.16 g/mol
LogP1.47
Rot. Bonds

About 5-(trifluoromethyl)azepan-2-one

5-(trifluoromethyl)azepan-2-one (PubChem CID 12579051) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is 5-(trifluoromethyl)azepan-2-one.

Molecular Properties

Compound Name5-(trifluoromethyl)azepan-2-one
PubChem CID12579051
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name5-(trifluoromethyl)azepan-2-one
SMILESO=C1CCC(C(F)(F)F)CCN1
InChIInChI=1S/C7H10F3NO/c8-7(9,10)5-1-2-6(12)11-4-3-5/h5H,1-4H2,(H,11,12)
InChIKeyGAHPKOPLKIHIOG-UHFFFAOYSA-N
XLogP1.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)azepan-2-one?
The IUPAC name of 5-(trifluoromethyl)azepan-2-one (CID 12579051) is 5-(trifluoromethyl)azepan-2-one.
What is the SMILES notation for 5-(trifluoromethyl)azepan-2-one?
The canonical SMILES for 5-(trifluoromethyl)azepan-2-one is O=C1CCC(C(F)(F)F)CCN1.
What is the InChIKey of 5-(trifluoromethyl)azepan-2-one?
The InChIKey is GAHPKOPLKIHIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO/c8-7(9,10)5-1-2-6(12)11-4-3-5/h5H,1-4H2,(H,11,12).
What are the key properties of 5-(trifluoromethyl)azepan-2-one?
5-(trifluoromethyl)azepan-2-one has a molecular weight of 181.16 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)azepan-2-one is sourced from PubChem (CID 12579051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).