[2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone

C12H11ClF3NO2 — CID 113899569

IUPAC[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone
SMILESCC1C(CCO1)C(=O)C2=C(N=C(C=C2)C(F)(F)F)Cl
InChIInChI=1S/C12H11ClF3NO2/c1-6-7(4-5-19-6)10(18)8-2-3-9(12(14,15)16)17-11(8)13/h2-3,6-7H,4-5H2,1H3
InChIKeyNZKQGLQIBZEXRR-UHFFFAOYSA-N
MW293.67 g/mol
LogP2.80
Rot. Bonds2

About [2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone

[2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone (PubChem CID 113899569) has the molecular formula C12H11ClF3NO2 and a molecular weight of 293.67 g/mol. Its IUPAC name is [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone.

Molecular Properties

Compound Name[2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone
PubChem CID113899569
Molecular FormulaC12H11ClF3NO2
Molecular Weight293.67 g/mol
Exact Mass293.04
IUPAC Name[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone
SMILESCC1C(CCO1)C(=O)C2=C(N=C(C=C2)C(F)(F)F)Cl
InChIInChI=1S/C12H11ClF3NO2/c1-6-7(4-5-19-6)10(18)8-2-3-9(12(14,15)16)17-11(8)13/h2-3,6-7H,4-5H2,1H3
InChIKeyNZKQGLQIBZEXRR-UHFFFAOYSA-N
XLogP2.80
TPSA39.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity350

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone?
The IUPAC name of [2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone (CID 113899569) is [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone.
What is the SMILES notation for [2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone?
The canonical SMILES for [2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone is CC1C(CCO1)C(=O)C2=C(N=C(C=C2)C(F)(F)F)Cl.
What is the InChIKey of [2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone?
The InChIKey is NZKQGLQIBZEXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO2/c1-6-7(4-5-19-6)10(18)8-2-3-9(12(14,15)16)17-11(8)13/h2-3,6-7H,4-5H2,1H3.
What are the key properties of [2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone?
[2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone has a molecular weight of 293.67 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyloxolan-3-yl)methanone is sourced from PubChem (CID 113899569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).