[3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate

C17H7F7O3 — CID 2739942

IUPAC[3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate
SMILESCc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H7F7O3/c1-6-9(10-11(18)12(19)13(20)14(21)15(10)26-6)16(25)27-8-4-2-3-7(5-8)17(22,23)24/h2-5H,1H3
InChIKeyQPSJUSIRZROWQE-UHFFFAOYSA-N
MW392.23 g/mol
LogP5.54
Rot. Bonds2

About [3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate

[3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 2739942) has the molecular formula C17H7F7O3 and a molecular weight of 392.23 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate
PubChem CID2739942
Molecular FormulaC17H7F7O3
Molecular Weight392.23 g/mol
Exact Mass392.03
IUPAC Name[3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate
SMILESCc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H7F7O3/c1-6-9(10-11(18)12(19)13(20)14(21)15(10)26-6)16(25)27-8-4-2-3-7(5-8)17(22,23)24/h2-5H,1H3
InChIKeyQPSJUSIRZROWQE-UHFFFAOYSA-N
XLogP5.54
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.23
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
CID 178075073
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate
CID 2822751
1-prop-1-en-2-yloxy-3-(trifluoromethyl)benzene
CID 67930269
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
[3-(trifluoromethyl)phenyl] N-(3-methylphenyl)carbamate
CID 4246326
[3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate
CID 91350693
2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate
CID 154390042
(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737832
methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate
CID 118820898

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate (CID 2739942) is [3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate is Cc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is QPSJUSIRZROWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F7O3/c1-6-9(10-11(18)12(19)13(20)14(21)15(10)26-6)16(25)27-8-4-2-3-7(5-8)17(22,23)24/h2-5H,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate?
[3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 392.23 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2739942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).