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

C12H17F3N2O4 — CID 171558677

IUPAC2-(hydroxymethyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine
SMILESCc1nccc(C(F)(F)F)n1.OCC1OCCC(O)C1O
InChIInChI=1S/C6H5F3N2.C6H12O4/c1-4-10-3-2-5(11-4)6(7,8)9;7-3-5-6(9)4(8)1-2-10-5/h2-3H,1H3;4-9H,1-3H2
InChIKeyIKFUBESWURAQLS-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.29
Rot. Bonds1

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

2-(hydroxymethyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine (PubChem CID 171558677) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(hydroxymethyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine
PubChem CID171558677
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name2-(hydroxymethyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine
SMILESCc1nccc(C(F)(F)F)n1.OCC1OCCC(O)C1O
InChIInChI=1S/C6H5F3N2.C6H12O4/c1-4-10-3-2-5(11-4)6(7,8)9;7-3-5-6(9)4(8)1-2-10-5/h2-3H,1H3;4-9H,1-3H2
InChIKeyIKFUBESWURAQLS-UHFFFAOYSA-N
XLogP0.29
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine (CID 171558677) is 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine is Cc1nccc(C(F)(F)F)n1.OCC1OCCC(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine?
The InChIKey is IKFUBESWURAQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2.C6H12O4/c1-4-10-3-2-5(11-4)6(7,8)9;7-3-5-6(9)4(8)1-2-10-5/h2-3H,1H3;4-9H,1-3H2.
What are the key properties of 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine?
2-(hydroxymethyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine has a molecular weight of 310.27 g/mol, XLogP of 0.29, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 171558677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).