3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol

C16H15ClF3NO2 — CID 25254146

IUPAC3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol
SMILESCc1cc(C(O)(C(C)c2ccc(O)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C16H15ClF3NO2/c1-9-7-11(5-6-21-9)15(23,16(18,19)20)10(2)13-4-3-12(22)8-14(13)17/h3-8,10,22-23H,1-2H3
InChIKeyQGLSFGIGYGYISY-UHFFFAOYSA-N
MW345.75 g/mol
LogP4.30
Rot. Bonds3

About 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol

3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol (PubChem CID 25254146) has the molecular formula C16H15ClF3NO2 and a molecular weight of 345.75 g/mol. Its IUPAC name is 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol.

Molecular Properties

Compound Name3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol
PubChem CID25254146
Molecular FormulaC16H15ClF3NO2
Molecular Weight345.75 g/mol
Exact Mass345.07
IUPAC Name3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol
SMILESCc1cc(C(O)(C(C)c2ccc(O)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C16H15ClF3NO2/c1-9-7-11(5-6-21-9)15(23,16(18,19)20)10(2)13-4-3-12(22)8-14(13)17/h3-8,10,22-23H,1-2H3
InChIKeyQGLSFGIGYGYISY-UHFFFAOYSA-N
XLogP4.30
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol?
The IUPAC name of 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol (CID 25254146) is 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol.
What is the SMILES notation for 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol?
The canonical SMILES for 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol is Cc1cc(C(O)(C(C)c2ccc(O)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol?
The InChIKey is QGLSFGIGYGYISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO2/c1-9-7-11(5-6-21-9)15(23,16(18,19)20)10(2)13-4-3-12(22)8-14(13)17/h3-8,10,22-23H,1-2H3.
What are the key properties of 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol?
3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol has a molecular weight of 345.75 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenol is sourced from PubChem (CID 25254146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).