5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one

C10H14F3NO — CID 122575868

IUPAC5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one
SMILESCC1C=CCN(C(=O)C1C)CC(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-7-4-3-5-14(6-10(11,12)13)9(15)8(7)2/h3-4,7-8H,5-6H2,1-2H3
InChIKeySDPJSGVEXGTOLE-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.40
Rot. Bonds1

About 5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one

5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one (PubChem CID 122575868) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one
PubChem CID122575868
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one
SMILESCC1C=CCN(C(=O)C1C)CC(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-7-4-3-5-14(6-10(11,12)13)9(15)8(7)2/h3-4,7-8H,5-6H2,1-2H3
InChIKeySDPJSGVEXGTOLE-UHFFFAOYSA-N
XLogP2.40
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity272

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of 5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one (CID 122575868) is 5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one is CC1C=CCN(C(=O)C1C)CC(F)(F)F.
What is the InChIKey of 5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one?
The InChIKey is SDPJSGVEXGTOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-7-4-3-5-14(6-10(11,12)13)9(15)8(7)2/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one?
5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one has a molecular weight of 221.22 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 122575868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).