5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one

C9H11F2NO — CID 175917871

IUPAC5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one
SMILESCC1C(=O)C=CC=C1NCC(F)F
InChIInChI=1S/C9H11F2NO/c1-6-7(12-5-9(10)11)3-2-4-8(6)13/h2-4,6,9,12H,5H2,1H3
InChIKeyLOVWJELSUDJZKT-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.50
Rot. Bonds3

About 5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one

5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one (PubChem CID 175917871) has the molecular formula C9H11F2NO and a molecular weight of 187.19 g/mol. Its IUPAC name is 5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one
PubChem CID175917871
Molecular FormulaC9H11F2NO
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one
SMILESCC1C(=O)C=CC=C1NCC(F)F
InChIInChI=1S/C9H11F2NO/c1-6-7(12-5-9(10)11)3-2-4-8(6)13/h2-4,6,9,12H,5H2,1H3
InChIKeyLOVWJELSUDJZKT-UHFFFAOYSA-N
XLogP1.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one (CID 175917871) is 5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one is CC1C(=O)C=CC=C1NCC(F)F.
What is the InChIKey of 5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one?
The InChIKey is LOVWJELSUDJZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO/c1-6-7(12-5-9(10)11)3-2-4-8(6)13/h2-4,6,9,12H,5H2,1H3.
What are the key properties of 5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one?
5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one has a molecular weight of 187.19 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethylamino)-6-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 175917871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).