3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one

C16H22F3NO2 — CID 174447087

IUPAC3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one
SMILESCCC(C)(C)C(O)C(C)C(=O)c1ccc(C(F)(F)F)nc1C
InChIInChI=1S/C16H22F3NO2/c1-6-15(4,5)14(22)9(2)13(21)11-7-8-12(16(17,18)19)20-10(11)3/h7-9,14,22H,6H2,1-5H3
InChIKeyINOWJCCTIVLNBX-UHFFFAOYSA-N
MW317.35 g/mol
LogP4.02
Rot. Bonds5

About 3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one

3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one (PubChem CID 174447087) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one.

Molecular Properties

Compound Name3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one
PubChem CID174447087
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one
SMILESCCC(C)(C)C(O)C(C)C(=O)c1ccc(C(F)(F)F)nc1C
InChIInChI=1S/C16H22F3NO2/c1-6-15(4,5)14(22)9(2)13(21)11-7-8-12(16(17,18)19)20-10(11)3/h7-9,14,22H,6H2,1-5H3
InChIKeyINOWJCCTIVLNBX-UHFFFAOYSA-N
XLogP4.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one?
The IUPAC name of 3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one (CID 174447087) is 3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one.
What is the SMILES notation for 3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one?
The canonical SMILES for 3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one is CCC(C)(C)C(O)C(C)C(=O)c1ccc(C(F)(F)F)nc1C.
What is the InChIKey of 3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one?
The InChIKey is INOWJCCTIVLNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO2/c1-6-15(4,5)14(22)9(2)13(21)11-7-8-12(16(17,18)19)20-10(11)3/h7-9,14,22H,6H2,1-5H3.
What are the key properties of 3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one?
3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one has a molecular weight of 317.35 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,4,4-trimethyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]hexan-1-one is sourced from PubChem (CID 174447087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).