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

C19H14BrF3O3 — CID 67361939

IUPAC(1'R,3R)-5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@]12CCc1ccc(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)/t15-,18-/m0/s1
InChIKeyKPGWZPCUQPYESZ-YJBOKZPZSA-N
MW427.22 g/mol
LogP5.55
Rot. Bonds3

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

(1'R,3R)-5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 67361939) has the molecular formula C19H14BrF3O3 and a molecular weight of 427.22 g/mol. Its IUPAC name is (1'R,3R)-5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'R,3R)-5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
PubChem CID67361939
Molecular FormulaC19H14BrF3O3
Molecular Weight427.22 g/mol
Exact Mass426.01
IUPAC Name(1'R,3R)-5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@]12CCc1ccc(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)/t15-,18-/m0/s1
InChIKeyKPGWZPCUQPYESZ-YJBOKZPZSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-Bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
CID 59492661
2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985039
2-[2-Bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid
CID 68913627
2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 72699703
5-[3-Bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 77273133
(1S,2S)-2-[4-((R)-4-Bromo-7-fluoro-indan-1-yloxy)-phenyl]-cyclopropanecarboxylic acid ethyl ester
CID 86703877
trans-ethyl (1R,2R)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 89933333
ethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 89933336
1-[3-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 90025204
trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 118093708
ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 118182821
ethyl 2-[4-[(4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]cyclopropane-1-carboxylate
CID 123378971

Frequently Asked Questions

What is the IUPAC name of (1'R,3R)-5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of (1'R,3R)-5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (CID 67361939) is (1'R,3R)-5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for (1'R,3R)-5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for (1'R,3R)-5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is O=C(O)[C@@H]1C[C@]12CCc1ccc(Oc3ccc(C(F)(F)F)c(Br)c3)cc12.
What is the InChIKey of (1'R,3R)-5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is KPGWZPCUQPYESZ-YJBOKZPZSA-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)/t15-,18-/m0/s1.
What are the key properties of (1'R,3R)-5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
(1'R,3R)-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 (1'R,3R)-5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 67361939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).