methyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate

C18H12F4O4 — CID 162763852

IUPACmethyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(F)cc(-c3ccccc3OCC(F)(F)F)c2o1
InChIInChI=1S/C18H12F4O4/c1-24-17(23)15-7-10-6-11(19)8-13(16(10)26-15)12-4-2-3-5-14(12)25-9-18(20,21)22/h2-8H,9H2,1H3
InChIKeyYYXAQYVKCSKAAK-UHFFFAOYSA-N
MW368.28 g/mol
LogP4.97
Rot. Bonds4

About methyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate

methyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate (PubChem CID 162763852) has the molecular formula C18H12F4O4 and a molecular weight of 368.28 g/mol. Its IUPAC name is methyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate
PubChem CID162763852
Molecular FormulaC18H12F4O4
Molecular Weight368.28 g/mol
Exact Mass368.07
IUPAC Namemethyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(F)cc(-c3ccccc3OCC(F)(F)F)c2o1
InChIInChI=1S/C18H12F4O4/c1-24-17(23)15-7-10-6-11(19)8-13(16(10)26-15)12-4-2-3-5-14(12)25-9-18(20,21)22/h2-8H,9H2,1H3
InChIKeyYYXAQYVKCSKAAK-UHFFFAOYSA-N
XLogP4.97
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-pyridin-3-yl-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 162763895
methyl 6-fluoro-1-benzofuran-2-carboxylate
CID 118988296
methyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate
CID 155595320
methyl 5-fluoro-3-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 133089142
methyl 7-[tert-butyl(dimethyl)silyl]oxy-1-benzofuran-2-carboxylate
CID 58782322
1-phenyl-2-(2,2,2-trifluoroethoxy)benzene
CID 86122224
methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
CID 90111403
methyl 2-[2-(2,2,2-trifluoroethoxy)anilino]propanoate
CID 66174109
methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate
CID 54424942
3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline
CID 67765131
methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate
CID 162679070
N-tert-butyl-6-methoxy-8-[2-(2,2,2-trifluoroethoxy)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 174167775

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate (CID 162763852) is methyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate is COC(=O)c1cc2cc(F)cc(-c3ccccc3OCC(F)(F)F)c2o1.
What is the InChIKey of methyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate?
The InChIKey is YYXAQYVKCSKAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4O4/c1-24-17(23)15-7-10-6-11(19)8-13(16(10)26-15)12-4-2-3-5-14(12)25-9-18(20,21)22/h2-8H,9H2,1H3.
What are the key properties of methyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate?
methyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate has a molecular weight of 368.28 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 162763852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).