4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one

C17H16F3NO2 — CID 162572626

IUPAC4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCc1cccnc1C(=O)CCC(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3NO2/c1-11-5-4-10-21-16(11)15(23)9-8-14(22)12-6-2-3-7-13(12)17(18,19)20/h2-7,10,14,22H,8-9H2,1H3
InChIKeyCTZIPUBVNHLIRO-UHFFFAOYSA-N
MW323.31 g/mol
LogP4.11
Rot. Bonds5

About 4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one

4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 162572626) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one
PubChem CID162572626
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCc1cccnc1C(=O)CCC(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3NO2/c1-11-5-4-10-21-16(11)15(23)9-8-14(22)12-6-2-3-7-13(12)17(18,19)20/h2-7,10,14,22H,8-9H2,1H3
InChIKeyCTZIPUBVNHLIRO-UHFFFAOYSA-N
XLogP4.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one (CID 162572626) is 4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one is Cc1cccnc1C(=O)CCC(O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is CTZIPUBVNHLIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-11-5-4-10-21-16(11)15(23)9-8-14(22)12-6-2-3-7-13(12)17(18,19)20/h2-7,10,14,22H,8-9H2,1H3.
What are the key properties of 4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one?
4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 323.31 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 162572626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).