4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one

C11H12F3NO2 — CID 105135540

IUPAC4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one
SMILESCOCCCC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H12F3NO2/c1-17-6-2-3-10(16)9-5-4-8(7-15-9)11(12,13)14/h4-5,7H,2-3,6H2,1H3
InChIKeyQVOQTLBVEUKPQL-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.71
Rot. Bonds5

About 4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one

4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one (PubChem CID 105135540) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one
PubChem CID105135540
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one
SMILESCOCCCC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H12F3NO2/c1-17-6-2-3-10(16)9-5-4-8(7-15-9)11(12,13)14/h4-5,7H,2-3,6H2,1H3
InChIKeyQVOQTLBVEUKPQL-UHFFFAOYSA-N
XLogP2.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113249806
N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971
4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one
CID 105129813
2-propan-2-yloxy-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 105117081
N-(2-chloroethyl)-N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909425
4-methoxy-1-quinoxalin-2-ylbutan-1-one
CID 107356829
N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 106306680
N-(3-hydroxypropyl)-6-(4-methoxybutanoyl)pyridine-3-carboxamide
CID 160529682
4-methoxy-1-(6-methoxypyridazin-3-yl)butan-1-one
CID 103373279
4-methoxy-1-pyrazin-2-ylbutan-1-one
CID 62620232
N-(2-chloro-3-methoxypropyl)-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909335
N-(3-methoxypropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 2988986

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
The IUPAC name of 4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one (CID 105135540) is 4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one.
What is the SMILES notation for 4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
The canonical SMILES for 4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one is COCCCC(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
The InChIKey is QVOQTLBVEUKPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-17-6-2-3-10(16)9-5-4-8(7-15-9)11(12,13)14/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one has a molecular weight of 247.22 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one is sourced from PubChem (CID 105135540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).