(Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol

C17H24F3NO2 — CID 67551491

IUPAC(Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol
SMILESC/C(=C/CO)c1cc(C(C)C)nc(C(C)C)c1OCC(F)(F)F
InChIInChI=1S/C17H24F3NO2/c1-10(2)14-8-13(12(5)6-7-22)16(15(21-14)11(3)4)23-9-17(18,19)20/h6,8,10-11,22H,7,9H2,1-5H3/b12-6-
InChIKeyULDFSWUQXIEARF-SDQBBNPISA-N
MW331.38 g/mol
LogP4.67
Rot. Bonds6

About (Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol

(Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol (PubChem CID 67551491) has the molecular formula C17H24F3NO2 and a molecular weight of 331.38 g/mol. Its IUPAC name is (Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol.

Molecular Properties

Compound Name(Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol
PubChem CID67551491
Molecular FormulaC17H24F3NO2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name(Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol
SMILESC/C(=C/CO)c1cc(C(C)C)nc(C(C)C)c1OCC(F)(F)F
InChIInChI=1S/C17H24F3NO2/c1-10(2)14-8-13(12(5)6-7-22)16(15(21-14)11(3)4)23-9-17(18,19)20/h6,8,10-11,22H,7,9H2,1-5H3/b12-6-
InChIKeyULDFSWUQXIEARF-SDQBBNPISA-N
XLogP4.67
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol?
The IUPAC name of (Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol (CID 67551491) is (Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol.
What is the SMILES notation for (Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol?
The canonical SMILES for (Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol is C/C(=C/CO)c1cc(C(C)C)nc(C(C)C)c1OCC(F)(F)F.
What is the InChIKey of (Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol?
The InChIKey is ULDFSWUQXIEARF-SDQBBNPISA-N. The full InChI is InChI=1S/C17H24F3NO2/c1-10(2)14-8-13(12(5)6-7-22)16(15(21-14)11(3)4)23-9-17(18,19)20/h6,8,10-11,22H,7,9H2,1-5H3/b12-6-.
What are the key properties of (Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol?
(Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol has a molecular weight of 331.38 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-en-1-ol is sourced from PubChem (CID 67551491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).