4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one

C12H12F3NO — CID 105129813

IUPAC4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H12F3NO/c1-8(2)3-6-11(17)10-5-4-9(7-16-10)12(13,14)15/h4-5,7H,1,3,6H2,2H3
InChIKeyODESTPCCBMUCSN-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.64
Rot. Bonds4

About 4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one

4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one (PubChem CID 105129813) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one.

Molecular Properties

Compound Name4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one
PubChem CID105129813
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H12F3NO/c1-8(2)3-6-11(17)10-5-4-9(7-16-10)12(13,14)15/h4-5,7H,1,3,6H2,2H3
InChIKeyODESTPCCBMUCSN-UHFFFAOYSA-N
XLogP3.64
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one
CID 105135540
4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-ol
CID 105127410
2-propan-2-yloxy-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 105117081
2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 105076540
(4-ethylphenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 105085929
N-ethyl-4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-amine
CID 105182656
4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 12035528
2-thiophen-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 105088699
2-(2-bromo-3-fluorophenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 105121300
N-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908478
4-[methyl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid
CID 115596387
N-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113249806

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one?
The IUPAC name of 4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one (CID 105129813) is 4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one.
What is the SMILES notation for 4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one?
The canonical SMILES for 4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one is C=C(C)CCC(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one?
The InChIKey is ODESTPCCBMUCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-8(2)3-6-11(17)10-5-4-9(7-16-10)12(13,14)15/h4-5,7H,1,3,6H2,2H3.
What are the key properties of 4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one?
4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one has a molecular weight of 243.23 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one is sourced from PubChem (CID 105129813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).