2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine

C13H18F3NO4 — CID 171556780

IUPAC2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine
SMILESCc1cccc(C(F)(F)F)n1.OCC1OCCC(O)C1O
InChIInChI=1S/C7H6F3N.C6H12O4/c1-5-3-2-4-6(11-5)7(8,9)10;7-3-5-6(9)4(8)1-2-10-5/h2-4H,1H3;4-9H,1-3H2
InChIKeyKVQKQENEYAQZSA-UHFFFAOYSA-N
MW309.28 g/mol
LogP0.90
Rot. Bonds1

About 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine

2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine (PubChem CID 171556780) has the molecular formula C13H18F3NO4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine
PubChem CID171556780
Molecular FormulaC13H18F3NO4
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Name2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine
SMILESCc1cccc(C(F)(F)F)n1.OCC1OCCC(O)C1O
InChIInChI=1S/C7H6F3N.C6H12O4/c1-5-3-2-4-6(11-5)7(8,9)10;7-3-5-6(9)4(8)1-2-10-5/h2-4H,1H3;4-9H,1-3H2
InChIKeyKVQKQENEYAQZSA-UHFFFAOYSA-N
XLogP0.90
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Ethanol, 2-[3-(6-methyl-2-pyridinyl)propoxy]-
CID 116851
4-[6-(Trifluoromethyl)-2-pyridinyl]butan-2-ol
CID 176437246
4-Fluoro-6-[6-(trifluoromethyl)-2-pyridinyl]hexan-1-ol
CID 177851570
2-Methyl-6-(3-hydroxypentyl)pyridine
CID 572290
2-Methyl-6-(3-hydroxynonyl)pyridine
CID 572387
2,2-Difluoro-2-(6-methyl-pyridin-2-yl)-ethanol
CID 68827999
3-[6-(Trifluoromethyl)-2-pyridinyl]propan-1-ol
CID 69966825
2-[2-(6-Fluoro-2-pyridinyl)ethynyl]oxolane-3,4-diol
CID 142674428
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 171557209
Ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol
CID 171557423
2-Methyl-6-(trifluoromethyl)pyridine;2-propan-2-yloxane-3,4-diol
CID 171557553
2-(Hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558027

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine (CID 171556780) is 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine is Cc1cccc(C(F)(F)F)n1.OCC1OCCC(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine?
The InChIKey is KVQKQENEYAQZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N.C6H12O4/c1-5-3-2-4-6(11-5)7(8,9)10;7-3-5-6(9)4(8)1-2-10-5/h2-4H,1H3;4-9H,1-3H2.
What are the key properties of 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine?
2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine has a molecular weight of 309.28 g/mol, XLogP of 0.90, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 171556780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).