3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol

C16H14Cl2F3NO — CID 25253357

IUPAC3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol
SMILESCc1cc(C(O)(C(C)c2ccc(Cl)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C16H14Cl2F3NO/c1-9-7-11(5-6-22-9)15(23,16(19,20)21)10(2)13-4-3-12(17)8-14(13)18/h3-8,10,23H,1-2H3
InChIKeyXTMCUXBKIABCDL-UHFFFAOYSA-N
MW364.19 g/mol
LogP5.25
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol

3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol (PubChem CID 25253357) has the molecular formula C16H14Cl2F3NO and a molecular weight of 364.19 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol
PubChem CID25253357
Molecular FormulaC16H14Cl2F3NO
Molecular Weight364.19 g/mol
Exact Mass363.04
IUPAC Name3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol
SMILESCc1cc(C(O)(C(C)c2ccc(Cl)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C16H14Cl2F3NO/c1-9-7-11(5-6-22-9)15(23,16(19,20)21)10(2)13-4-3-12(17)8-14(13)18/h3-8,10,23H,1-2H3
InChIKeyXTMCUXBKIABCDL-UHFFFAOYSA-N
XLogP5.25
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.19
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol?
The IUPAC name of 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol (CID 25253357) is 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol is Cc1cc(C(O)(C(C)c2ccc(Cl)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol?
The InChIKey is XTMCUXBKIABCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F3NO/c1-9-7-11(5-6-22-9)15(23,16(19,20)21)10(2)13-4-3-12(17)8-14(13)18/h3-8,10,23H,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol?
3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol has a molecular weight of 364.19 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol is sourced from PubChem (CID 25253357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).