(2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol

C14H20F3N3O2 — CID 118276744

IUPAC(2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol
SMILESCC(C)c1nccc(C2CN(C[C@H](O)C(F)(F)F)CCO2)n1
InChIInChI=1S/C14H20F3N3O2/c1-9(2)13-18-4-3-10(19-13)11-7-20(5-6-22-11)8-12(21)14(15,16)17/h3-4,9,11-12,21H,5-8H2,1-2H3/t11?,12-/m0/s1
InChIKeyQBHNJNDGNCAJHX-KIYNQFGBSA-N
MW319.33 g/mol
LogP1.90
Rot. Bonds4

About (2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol

(2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol (PubChem CID 118276744) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol
PubChem CID118276744
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name(2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol
SMILESCC(C)c1nccc(C2CN(C[C@H](O)C(F)(F)F)CCO2)n1
InChIInChI=1S/C14H20F3N3O2/c1-9(2)13-18-4-3-10(19-13)11-7-20(5-6-22-11)8-12(21)14(15,16)17/h3-4,9,11-12,21H,5-8H2,1-2H3/t11?,12-/m0/s1
InChIKeyQBHNJNDGNCAJHX-KIYNQFGBSA-N
XLogP1.90
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol (CID 118276744) is (2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol is CC(C)c1nccc(C2CN(C[C@H](O)C(F)(F)F)CCO2)n1.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol?
The InChIKey is QBHNJNDGNCAJHX-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-9(2)13-18-4-3-10(19-13)11-7-20(5-6-22-11)8-12(21)14(15,16)17/h3-4,9,11-12,21H,5-8H2,1-2H3/t11?,12-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol has a molecular weight of 319.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol is sourced from PubChem (CID 118276744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).