1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one

C12H16F3NO — CID 123698460

IUPAC1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one
SMILESCCC(=O)C1=CC(C(F)(F)F)=CC(CC)N1C
InChIInChI=1S/C12H16F3NO/c1-4-9-6-8(12(13,14)15)7-10(16(9)3)11(17)5-2/h6-7,9H,4-5H2,1-3H3
InChIKeyZNVPOWAFVDYBST-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.06
Rot. Bonds3

About 1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one

1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one (PubChem CID 123698460) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one
PubChem CID123698460
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one
SMILESCCC(=O)C1=CC(C(F)(F)F)=CC(CC)N1C
InChIInChI=1S/C12H16F3NO/c1-4-9-6-8(12(13,14)15)7-10(16(9)3)11(17)5-2/h6-7,9H,4-5H2,1-3H3
InChIKeyZNVPOWAFVDYBST-UHFFFAOYSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one?
The IUPAC name of 1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one (CID 123698460) is 1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one.
What is the SMILES notation for 1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one?
The canonical SMILES for 1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one is CCC(=O)C1=CC(C(F)(F)F)=CC(CC)N1C.
What is the InChIKey of 1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one?
The InChIKey is ZNVPOWAFVDYBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-4-9-6-8(12(13,14)15)7-10(16(9)3)11(17)5-2/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one?
1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one has a molecular weight of 247.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one is sourced from PubChem (CID 123698460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).