methyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate

C13H10F3NO4 — CID 106947108

IUPACmethyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)c2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C13H10F3NO4/c1-20-12(19)10-5-4-9(21-10)11(18)8-3-2-7(6-17-8)13(14,15)16/h2-6,11,18H,1H3
InChIKeyXSZSTJYNXXWKAK-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.56
Rot. Bonds3

About methyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate

methyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate (PubChem CID 106947108) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is methyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate
PubChem CID106947108
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Namemethyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)c2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C13H10F3NO4/c1-20-12(19)10-5-4-9(21-10)11(18)8-3-2-7(6-17-8)13(14,15)16/h2-6,11,18H,1H3
InChIKeyXSZSTJYNXXWKAK-UHFFFAOYSA-N
XLogP2.56
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate (CID 106947108) is methyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate is COC(=O)c1ccc(C(O)c2ccc(C(F)(F)F)cn2)o1.
What is the InChIKey of methyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate?
The InChIKey is XSZSTJYNXXWKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4/c1-20-12(19)10-5-4-9(21-10)11(18)8-3-2-7(6-17-8)13(14,15)16/h2-6,11,18H,1H3.
What are the key properties of methyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate?
methyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate has a molecular weight of 301.22 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]furan-2-carboxylate is sourced from PubChem (CID 106947108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).