2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one

C15H20F3NO4 — CID 171558097

IUPAC2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one
SMILESC#CC.CC1OCCC(O)C1O.O=c1cccc(C(F)(F)F)[nH]1
InChIInChI=1S/C6H4F3NO.C6H12O3.C3H4/c7-6(8,9)4-2-1-3-5(11)10-4;1-4-6(8)5(7)2-3-9-4;1-3-2/h1-3H,(H,10,11);4-8H,2-3H2,1H3;1H,2H3
InChIKeyXWUODTOYGUPTLB-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.55
Rot. Bonds

About 2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one

2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 171558097) has the molecular formula C15H20F3NO4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID171558097
Molecular FormulaC15H20F3NO4
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Name2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one
SMILESC#CC.CC1OCCC(O)C1O.O=c1cccc(C(F)(F)F)[nH]1
InChIInChI=1S/C6H4F3NO.C6H12O3.C3H4/c7-6(8,9)4-2-1-3-5(11)10-4;1-4-6(8)5(7)2-3-9-4;1-3-2/h1-3H,(H,10,11);4-8H,2-3H2,1H3;1H,2H3
InChIKeyXWUODTOYGUPTLB-UHFFFAOYSA-N
XLogP1.55
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one (CID 171558097) is 2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one is C#CC.CC1OCCC(O)C1O.O=c1cccc(C(F)(F)F)[nH]1.
What is the InChIKey of 2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is XWUODTOYGUPTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO.C6H12O3.C3H4/c7-6(8,9)4-2-1-3-5(11)10-4;1-4-6(8)5(7)2-3-9-4;1-3-2/h1-3H,(H,10,11);4-8H,2-3H2,1H3;1H,2H3.
What are the key properties of 2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one?
2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 335.32 g/mol, XLogP of 1.55, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 171558097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).