3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one

C7H5ClF3NO — CID 118704209

IUPAC3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(F)(F)F)cc1CCl
InChIInChI=1S/C7H5ClF3NO/c8-2-4-1-5(7(9,10)11)3-12-6(4)13/h1,3H,2H2,(H,12,13)
InChIKeyBEXOQGUAPGPNML-UHFFFAOYSA-N
MW211.57 g/mol
LogP2.13
Rot. Bonds1

About 3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one

3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 118704209) has the molecular formula C7H5ClF3NO and a molecular weight of 211.57 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID118704209
Molecular FormulaC7H5ClF3NO
Molecular Weight211.57 g/mol
Exact Mass211.00
IUPAC Name3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(F)(F)F)cc1CCl
InChIInChI=1S/C7H5ClF3NO/c8-2-4-1-5(7(9,10)11)3-12-6(4)13/h1,3H,2H2,(H,12,13)
InChIKeyBEXOQGUAPGPNML-UHFFFAOYSA-N
XLogP2.13
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.57
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one (CID 118704209) is 3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]cc(C(F)(F)F)cc1CCl.
What is the InChIKey of 3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is BEXOQGUAPGPNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NO/c8-2-4-1-5(7(9,10)11)3-12-6(4)13/h1,3H,2H2,(H,12,13).
What are the key properties of 3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one?
3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 211.57 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 118704209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).