1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one

C12H13ClF3NO2 — CID 106971871

IUPAC1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one
SMILESCOC(C)CCC(=O)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C12H13ClF3NO2/c1-7(19-2)3-5-9(18)8-4-6-10(12(14,15)16)17-11(8)13/h4,6-7H,3,5H2,1-2H3
InChIKeyVMUMFVYZCQPYMT-UHFFFAOYSA-N
MW295.69 g/mol
LogP3.75
Rot. Bonds5

About 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one

1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one (PubChem CID 106971871) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one.

Molecular Properties

Compound Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one
PubChem CID106971871
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one
SMILESCOC(C)CCC(=O)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C12H13ClF3NO2/c1-7(19-2)3-5-9(18)8-4-6-10(12(14,15)16)17-11(8)13/h4,6-7H,3,5H2,1-2H3
InChIKeyVMUMFVYZCQPYMT-UHFFFAOYSA-N
XLogP3.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 53.75
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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Related Compounds

2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53416731
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 19791830
2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl chloride
CID 53256666
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylethanone
CID 106971887
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone
CID 106971932
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone
CID 106971869
2-chloro-3-propan-2-yloxy-6-(trifluoromethyl)pyridine
CID 170707493
2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 157313543
N-[3-(cyclobutadienyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4-methoxypentanamide
CID 118692502
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(3,5-difluorophenyl)methanone
CID 106971906

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one?
The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one (CID 106971871) is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one.
What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one?
The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one is COC(C)CCC(=O)c1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one?
The InChIKey is VMUMFVYZCQPYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-7(19-2)3-5-9(18)8-4-6-10(12(14,15)16)17-11(8)13/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one?
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one has a molecular weight of 295.69 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one is sourced from PubChem (CID 106971871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).