[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone

C13H14ClF3N2O — CID 155441644

IUPAC[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(C(F)(F)F)nc2Cl)CC1
InChIInChI=1S/C13H14ClF3N2O/c1-8-4-6-19(7-5-8)12(20)9-2-3-10(13(15,16)17)18-11(9)14/h2-3,8H,4-7H2,1H3
InChIKeyOQAOPUTXOACGFK-UHFFFAOYSA-N
MW306.72 g/mol
LogP3.63
Rot. Bonds1

About [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone

[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 155441644) has the molecular formula C13H14ClF3N2O and a molecular weight of 306.72 g/mol. Its IUPAC name is [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID155441644
Molecular FormulaC13H14ClF3N2O
Molecular Weight306.72 g/mol
Exact Mass306.07
IUPAC Name[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(C(F)(F)F)nc2Cl)CC1
InChIInChI=1S/C13H14ClF3N2O/c1-8-4-6-19(7-5-8)12(20)9-2-3-10(13(15,16)17)18-11(9)14/h2-3,8H,4-7H2,1H3
InChIKeyOQAOPUTXOACGFK-UHFFFAOYSA-N
XLogP3.63
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone (CID 155441644) is [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(C(F)(F)F)nc2Cl)CC1.
What is the InChIKey of [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is OQAOPUTXOACGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O/c1-8-4-6-19(7-5-8)12(20)9-2-3-10(13(15,16)17)18-11(9)14/h2-3,8H,4-7H2,1H3.
What are the key properties of [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 306.72 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 155441644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).