3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one

C12H14F3NO — CID 167670286

IUPAC3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one
SMILESCc1nc(C(F)(F)F)ccc1C(=O)CC(C)C
InChIInChI=1S/C12H14F3NO/c1-7(2)6-10(17)9-4-5-11(12(13,14)15)16-8(9)3/h4-5,7H,6H2,1-3H3
InChIKeyTZPOBHVDQSLKEU-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.64
Rot. Bonds3

About 3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one

3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one (PubChem CID 167670286) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one
PubChem CID167670286
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one
SMILESCc1nc(C(F)(F)F)ccc1C(=O)CC(C)C
InChIInChI=1S/C12H14F3NO/c1-7(2)6-10(17)9-4-5-11(12(13,14)15)16-8(9)3/h4-5,7H,6H2,1-3H3
InChIKeyTZPOBHVDQSLKEU-UHFFFAOYSA-N
XLogP3.64
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The IUPAC name of 3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one (CID 167670286) is 3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The canonical SMILES for 3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one is Cc1nc(C(F)(F)F)ccc1C(=O)CC(C)C.
What is the InChIKey of 3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The InChIKey is TZPOBHVDQSLKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-7(2)6-10(17)9-4-5-11(12(13,14)15)16-8(9)3/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one has a molecular weight of 245.24 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one is sourced from PubChem (CID 167670286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).