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

C17H17ClF3NO — CID 57421296

IUPAC3-(4-chlorophenyl)-1,1,1-trifluoro-3-methyl-2-(2-methyl-4-pyridinyl)butan-2-ol
SMILESCc1cc(C(O)(C(F)(F)F)C(C)(C)c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C17H17ClF3NO/c1-11-10-13(8-9-22-11)16(23,17(19,20)21)15(2,3)12-4-6-14(18)7-5-12/h4-10,23H,1-3H3
InChIKeyZOIOTKJDLQZLIH-UHFFFAOYSA-N
MW343.78 g/mol
LogP4.77
Rot. Bonds3

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

3-(4-chlorophenyl)-1,1,1-trifluoro-3-methyl-2-(2-methyl-4-pyridinyl)butan-2-ol (PubChem CID 57421296) has the molecular formula C17H17ClF3NO and a molecular weight of 343.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,1,1-trifluoro-3-methyl-2-(2-methyl-4-pyridinyl)butan-2-ol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,1,1-trifluoro-3-methyl-2-(2-methyl-4-pyridinyl)butan-2-ol
PubChem CID57421296
Molecular FormulaC17H17ClF3NO
Molecular Weight343.78 g/mol
Exact Mass343.10
IUPAC Name3-(4-chlorophenyl)-1,1,1-trifluoro-3-methyl-2-(2-methyl-4-pyridinyl)butan-2-ol
SMILESCc1cc(C(O)(C(F)(F)F)C(C)(C)c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C17H17ClF3NO/c1-11-10-13(8-9-22-11)16(23,17(19,20)21)15(2,3)12-4-6-14(18)7-5-12/h4-10,23H,1-3H3
InChIKeyZOIOTKJDLQZLIH-UHFFFAOYSA-N
XLogP4.77
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,1,1-trifluoro-3-methyl-2-(2-methyl-4-pyridinyl)butan-2-ol?
The IUPAC name of 3-(4-chlorophenyl)-1,1,1-trifluoro-3-methyl-2-(2-methyl-4-pyridinyl)butan-2-ol (CID 57421296) is 3-(4-chlorophenyl)-1,1,1-trifluoro-3-methyl-2-(2-methyl-4-pyridinyl)butan-2-ol.
What is the SMILES notation for 3-(4-chlorophenyl)-1,1,1-trifluoro-3-methyl-2-(2-methyl-4-pyridinyl)butan-2-ol?
The canonical SMILES for 3-(4-chlorophenyl)-1,1,1-trifluoro-3-methyl-2-(2-methyl-4-pyridinyl)butan-2-ol is Cc1cc(C(O)(C(F)(F)F)C(C)(C)c2ccc(Cl)cc2)ccn1.
What is the InChIKey of 3-(4-chlorophenyl)-1,1,1-trifluoro-3-methyl-2-(2-methyl-4-pyridinyl)butan-2-ol?
The InChIKey is ZOIOTKJDLQZLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3NO/c1-11-10-13(8-9-22-11)16(23,17(19,20)21)15(2,3)12-4-6-14(18)7-5-12/h4-10,23H,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-1,1,1-trifluoro-3-methyl-2-(2-methyl-4-pyridinyl)butan-2-ol?
3-(4-chlorophenyl)-1,1,1-trifluoro-3-methyl-2-(2-methyl-4-pyridinyl)butan-2-ol has a molecular weight of 343.78 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,1,1-trifluoro-3-methyl-2-(2-methyl-4-pyridinyl)butan-2-ol is sourced from PubChem (CID 57421296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).