[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone

C13H8ClF3N2O — CID 106971912

IUPAC[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)c2ccc(C(F)(F)F)nc2Cl)c1
InChIInChI=1S/C13H8ClF3N2O/c1-7-4-8(6-18-5-7)11(20)9-2-3-10(13(15,16)17)19-12(9)14/h2-6H,1H3
InChIKeySVJQCEOBXKMYFZ-UHFFFAOYSA-N
MW300.67 g/mol
LogP3.69
Rot. Bonds2

About [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone

[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone (PubChem CID 106971912) has the molecular formula C13H8ClF3N2O and a molecular weight of 300.67 g/mol. Its IUPAC name is [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone
PubChem CID106971912
Molecular FormulaC13H8ClF3N2O
Molecular Weight300.67 g/mol
Exact Mass300.03
IUPAC Name[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)c2ccc(C(F)(F)F)nc2Cl)c1
InChIInChI=1S/C13H8ClF3N2O/c1-7-4-8(6-18-5-7)11(20)9-2-3-10(13(15,16)17)19-12(9)14/h2-6H,1H3
InChIKeySVJQCEOBXKMYFZ-UHFFFAOYSA-N
XLogP3.69
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.67
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]-(5-methyl-3-pyridinyl)methanone?
The IUPAC name of [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone (CID 106971912) is [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone?
The canonical SMILES for [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone is Cc1cncc(C(=O)c2ccc(C(F)(F)F)nc2Cl)c1.
What is the InChIKey of [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone?
The InChIKey is SVJQCEOBXKMYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O/c1-7-4-8(6-18-5-7)11(20)9-2-3-10(13(15,16)17)19-12(9)14/h2-6H,1H3.
What are the key properties of [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone?
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone has a molecular weight of 300.67 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 106971912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).