3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol

C16H15ClF3NO2 — CID 57421250

IUPAC3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol
SMILESCOc1ccc(C(C)C(O)(c2ccncc2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H15ClF3NO2/c1-10(13-4-3-12(23-2)9-14(13)17)15(22,16(18,19)20)11-5-7-21-8-6-11/h3-10,22H,1-2H3
InChIKeyJDMXGTUXLOKVMW-UHFFFAOYSA-N
MW345.75 g/mol
LogP4.30
Rot. Bonds4

About 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol

3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol (PubChem CID 57421250) has the molecular formula C16H15ClF3NO2 and a molecular weight of 345.75 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol
PubChem CID57421250
Molecular FormulaC16H15ClF3NO2
Molecular Weight345.75 g/mol
Exact Mass345.07
IUPAC Name3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol
SMILESCOc1ccc(C(C)C(O)(c2ccncc2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H15ClF3NO2/c1-10(13-4-3-12(23-2)9-14(13)17)15(22,16(18,19)20)11-5-7-21-8-6-11/h3-10,22H,1-2H3
InChIKeyJDMXGTUXLOKVMW-UHFFFAOYSA-N
XLogP4.30
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol (CID 57421250) is 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol is COc1ccc(C(C)C(O)(c2ccncc2)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol?
The InChIKey is JDMXGTUXLOKVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO2/c1-10(13-4-3-12(23-2)9-14(13)17)15(22,16(18,19)20)11-5-7-21-8-6-11/h3-10,22H,1-2H3.
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol?
3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol has a molecular weight of 345.75 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-pyridin-4-ylbutan-2-ol is sourced from PubChem (CID 57421250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).