methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate

C16H10F3NO3 — CID 59424798

IUPACmethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2oc(-c3ccc(C(F)(F)F)nc3)cc2c1
InChIInChI=1S/C16H10F3NO3/c1-22-15(21)9-2-4-12-11(6-9)7-13(23-12)10-3-5-14(20-8-10)16(17,18)19/h2-8H,1H3
InChIKeyKDWXHTOVUCZCTF-UHFFFAOYSA-N
MW321.25 g/mol
LogP4.30
Rot. Bonds2

About methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate

methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate (PubChem CID 59424798) has the molecular formula C16H10F3NO3 and a molecular weight of 321.25 g/mol. Its IUPAC name is methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate
PubChem CID59424798
Molecular FormulaC16H10F3NO3
Molecular Weight321.25 g/mol
Exact Mass321.06
IUPAC Namemethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2oc(-c3ccc(C(F)(F)F)nc3)cc2c1
InChIInChI=1S/C16H10F3NO3/c1-22-15(21)9-2-4-12-11(6-9)7-13(23-12)10-3-5-14(20-8-10)16(17,18)19/h2-8H,1H3
InChIKeyKDWXHTOVUCZCTF-UHFFFAOYSA-N
XLogP4.30
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate (CID 59424798) is methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate is COC(=O)c1ccc2oc(-c3ccc(C(F)(F)F)nc3)cc2c1.
What is the InChIKey of methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate?
The InChIKey is KDWXHTOVUCZCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3/c1-22-15(21)9-2-4-12-11(6-9)7-13(23-12)10-3-5-14(20-8-10)16(17,18)19/h2-8H,1H3.
What are the key properties of methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate?
methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate has a molecular weight of 321.25 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-5-carboxylate is sourced from PubChem (CID 59424798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).