5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

C19H14BrF3O3 — CID 77273133

IUPAC5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESO=C(O)C1CC12CCc1ccc(Oc3ccc(C(F)(F)F)c(Br)c3)cc12
InChIInChI=1S/C19H14BrF3O3/c20-16-8-12(3-4-13(16)19(21,22)23)26-11-2-1-10-5-6-18(14(10)7-11)9-15(18)17(24)25/h1-4,7-8,15H,5-6,9H2,(H,24,25)
InChIKeyKPGWZPCUQPYESZ-UHFFFAOYSA-N
MW427.22 g/mol
LogP5.55
Rot. Bonds3

About 5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 77273133) has the molecular formula C19H14BrF3O3 and a molecular weight of 427.22 g/mol. Its IUPAC name is 5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
PubChem CID77273133
Molecular FormulaC19H14BrF3O3
Molecular Weight427.22 g/mol
Exact Mass426.01
IUPAC Name5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESO=C(O)C1CC12CCc1ccc(Oc3ccc(C(F)(F)F)c(Br)c3)cc12
InChIInChI=1S/C19H14BrF3O3/c20-16-8-12(3-4-13(16)19(21,22)23)26-11-2-1-10-5-6-18(14(10)7-11)9-15(18)17(24)25/h1-4,7-8,15H,5-6,9H2,(H,24,25)
InChIKeyKPGWZPCUQPYESZ-UHFFFAOYSA-N
XLogP5.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.22
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of 5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (CID 77273133) is 5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for 5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for 5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is O=C(O)C1CC12CCc1ccc(Oc3ccc(C(F)(F)F)c(Br)c3)cc12.
What is the InChIKey of 5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is KPGWZPCUQPYESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3O3/c20-16-8-12(3-4-13(16)19(21,22)23)26-11-2-1-10-5-6-18(14(10)7-11)9-15(18)17(24)25/h1-4,7-8,15H,5-6,9H2,(H,24,25).
What are the key properties of 5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 427.22 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 77273133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).