1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one

C11H11F4NO — CID 58554636

IUPAC1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(F)c(F)c(N)c(F)c1F
InChIInChI=1S/C11H11F4NO/c1-11(2,3)10(17)4-5(12)7(14)9(16)8(15)6(4)13/h16H2,1-3H3
InChIKeyAOKHOSKOQUAWFS-UHFFFAOYSA-N
MW249.21 g/mol
LogP3.05
Rot. Bonds1

About 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one

1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one (PubChem CID 58554636) has the molecular formula C11H11F4NO and a molecular weight of 249.21 g/mol. Its IUPAC name is 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one
PubChem CID58554636
Molecular FormulaC11H11F4NO
Molecular Weight249.21 g/mol
Exact Mass249.08
IUPAC Name1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(F)c(F)c(N)c(F)c1F
InChIInChI=1S/C11H11F4NO/c1-11(2,3)10(17)4-5(12)7(14)9(16)8(15)6(4)13/h16H2,1-3H3
InChIKeyAOKHOSKOQUAWFS-UHFFFAOYSA-N
XLogP3.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one (CID 58554636) is 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c(F)c(F)c(N)c(F)c1F.
What is the InChIKey of 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one?
The InChIKey is AOKHOSKOQUAWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO/c1-11(2,3)10(17)4-5(12)7(14)9(16)8(15)6(4)13/h16H2,1-3H3.
What are the key properties of 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one?
1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one has a molecular weight of 249.21 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58554636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).