1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one

C11H13BrF3NO — CID 64995376

IUPAC1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)(CBr)Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C11H13BrF3NO/c1-10(2,6-12)7-16-5-8(11(13,14)15)3-4-9(16)17/h3-5H,6-7H2,1-2H3
InChIKeyGPKYHQJNJTZJRZ-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.29
Rot. Bonds3

About 1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one

1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 64995376) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID64995376
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC Name1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)(CBr)Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C11H13BrF3NO/c1-10(2,6-12)7-16-5-8(11(13,14)15)3-4-9(16)17/h3-5H,6-7H2,1-2H3
InChIKeyGPKYHQJNJTZJRZ-UHFFFAOYSA-N
XLogP3.29
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one (CID 64995376) is 1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one is CC(C)(CBr)Cn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is GPKYHQJNJTZJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c1-10(2,6-12)7-16-5-8(11(13,14)15)3-4-9(16)17/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one?
1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 312.13 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylpropyl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 64995376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).