2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine

C15H23F3N2O3 — CID 178007700

IUPAC2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine
SMILESCC(C)CC1OCCC(O)C1O.Cc1nccc(C(F)(F)F)n1
InChIInChI=1S/C9H18O3.C6H5F3N2/c1-6(2)5-8-9(11)7(10)3-4-12-8;1-4-10-3-2-5(11-4)6(7,8)9/h6-11H,3-5H2,1-2H3;2-3H,1H3
InChIKeyORJOXLCSDAANAS-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.35
Rot. Bonds2

About 2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine

2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine (PubChem CID 178007700) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine
PubChem CID178007700
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Name2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine
SMILESCC(C)CC1OCCC(O)C1O.Cc1nccc(C(F)(F)F)n1
InChIInChI=1S/C9H18O3.C6H5F3N2/c1-6(2)5-8-9(11)7(10)3-4-12-8;1-4-10-3-2-5(11-4)6(7,8)9/h6-11H,3-5H2,1-2H3;2-3H,1H3
InChIKeyORJOXLCSDAANAS-UHFFFAOYSA-N
XLogP2.35
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol
CID 171557206
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol
CID 171558686
(2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221610
(3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167491337
(2R,3R,4S,5S)-2-cyclobutyl-3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-4-ol
CID 170365918
(2R,3R,4R,5S)-2-cyclopentyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 170423201
2-Methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol
CID 171556854
(2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
CID 171557189
(2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol
CID 171557406
[(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate
CID 171557538
CID 171557570
CID 171557570
Ethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite
CID 171557611

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine (CID 178007700) is 2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine is CC(C)CC1OCCC(O)C1O.Cc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine?
The InChIKey is ORJOXLCSDAANAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3.C6H5F3N2/c1-6(2)5-8-9(11)7(10)3-4-12-8;1-4-10-3-2-5(11-4)6(7,8)9/h6-11H,3-5H2,1-2H3;2-3H,1H3.
What are the key properties of 2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine?
2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine has a molecular weight of 336.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 178007700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).