3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol

C19H21ClF3NO2 — CID 25252894

IUPAC3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol
SMILESCCOc1ccc(C(CC)C(O)(c2ccnc(C)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H21ClF3NO2/c1-4-16(15-7-6-14(26-5-2)11-17(15)20)18(25,19(21,22)23)13-8-9-24-12(3)10-13/h6-11,16,25H,4-5H2,1-3H3
InChIKeyIYPZQOZYSWIHOM-UHFFFAOYSA-N
MW387.83 g/mol
LogP5.39
Rot. Bonds6

About 3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol

3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol (PubChem CID 25252894) has the molecular formula C19H21ClF3NO2 and a molecular weight of 387.83 g/mol. Its IUPAC name is 3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol.

Molecular Properties

Compound Name3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol
PubChem CID25252894
Molecular FormulaC19H21ClF3NO2
Molecular Weight387.83 g/mol
Exact Mass387.12
IUPAC Name3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol
SMILESCCOc1ccc(C(CC)C(O)(c2ccnc(C)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H21ClF3NO2/c1-4-16(15-7-6-14(26-5-2)11-17(15)20)18(25,19(21,22)23)13-8-9-24-12(3)10-13/h6-11,16,25H,4-5H2,1-3H3
InChIKeyIYPZQOZYSWIHOM-UHFFFAOYSA-N
XLogP5.39
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.83
LogP ≤ 55.39
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-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol?
The IUPAC name of 3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol (CID 25252894) is 3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol.
What is the SMILES notation for 3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol?
The canonical SMILES for 3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol is CCOc1ccc(C(CC)C(O)(c2ccnc(C)c2)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol?
The InChIKey is IYPZQOZYSWIHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NO2/c1-4-16(15-7-6-14(26-5-2)11-17(15)20)18(25,19(21,22)23)13-8-9-24-12(3)10-13/h6-11,16,25H,4-5H2,1-3H3.
What are the key properties of 3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol?
3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol has a molecular weight of 387.83 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)pentan-2-ol is sourced from PubChem (CID 25252894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).