2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C18H14BrF3O3 — CID 24985039

IUPAC2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCc2cc(Oc3ccc(C(F)(F)F)cc3Br)ccc21
InChIInChI=1S/C18H14BrF3O3/c19-15-9-12(18(20,21)22)3-6-16(15)25-13-4-5-14-10(7-13)1-2-11(14)8-17(23)24/h3-7,9,11H,1-2,8H2,(H,23,24)/t11-/m0/s1
InChIKeyRBONUJUAIILFQL-NSHDSACASA-N
MW415.21 g/mol
LogP5.76
Rot. Bonds4

About 2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24985039) has the molecular formula C18H14BrF3O3 and a molecular weight of 415.21 g/mol. Its IUPAC name is 2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24985039
Molecular FormulaC18H14BrF3O3
Molecular Weight415.21 g/mol
Exact Mass414.01
IUPAC Name2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCc2cc(Oc3ccc(C(F)(F)F)cc3Br)ccc21
InChIInChI=1S/C18H14BrF3O3/c19-15-9-12(18(20,21)22)3-6-16(15)25-13-4-5-14-10(7-13)1-2-11(14)8-17(23)24/h3-7,9,11H,1-2,8H2,(H,23,24)/t11-/m0/s1
InChIKeyRBONUJUAIILFQL-NSHDSACASA-N
XLogP5.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.21
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic 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

2-[(1S)-5-{3-[4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110419
2-[(1S)-5-{3-[4-(trifluoromethoxy)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110512
3-(3,5-Dibromo-4-{[3-(trifluoromethyl)phenyl]methoxy}phenyl)propanoic acid
CID 23648094
4,6-dibromo-5-(4-hydroxy-3-isopropylphenoxy)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 44408544
4-[4-Bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
CID 59492661
3-[3,5-dibromo-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]propanoic Acid
CID 9827216
3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic Acid
CID 10116679
3-[3,5-dibromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic Acid
CID 10162956
3-[4-[3,3-Bis(4-fluorophenyl)prop-2-enoxy]-3-bromophenyl]propanoic acid
CID 10227242
2-[3-Bromo-4-(difluoromethoxy)phenyl]-3-methylbutanoic acid
CID 20343279
(3-Phenoxyphenyl)methyl 2-[3-bromo-4-(difluoromethoxy)phenyl]-3-methylbutanoate
CID 20343292
2-[3-Bromo-4-(4-fluorophenoxy)phenyl]propanoic acid
CID 21511469

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24985039) is 2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is O=C(O)C[C@@H]1CCc2cc(Oc3ccc(C(F)(F)F)cc3Br)ccc21.
What is the InChIKey of 2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is RBONUJUAIILFQL-NSHDSACASA-N. The full InChI is InChI=1S/C18H14BrF3O3/c19-15-9-12(18(20,21)22)3-6-16(15)25-13-4-5-14-10(7-13)1-2-11(14)8-17(23)24/h3-7,9,11H,1-2,8H2,(H,23,24)/t11-/m0/s1.
What are the key properties of 2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 415.21 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24985039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).