2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone

C17H12BrClF3NO — CID 131964335

IUPAC2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
SMILESO=C(C(Br)c1ccc(Cl)cc1)N1CCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H12BrClF3NO/c18-15(11-2-5-13(19)6-3-11)16(24)23-8-7-10-1-4-12(9-14(10)23)17(20,21)22/h1-6,9,15H,7-8H2
InChIKeyRRTXSYYNUIEUJC-UHFFFAOYSA-N
MW418.64 g/mol
LogP5.38
Rot. Bonds2

About 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone

2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 131964335) has the molecular formula C17H12BrClF3NO and a molecular weight of 418.64 g/mol. Its IUPAC name is 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID131964335
Molecular FormulaC17H12BrClF3NO
Molecular Weight418.64 g/mol
Exact Mass416.97
IUPAC Name2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
SMILESO=C(C(Br)c1ccc(Cl)cc1)N1CCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H12BrClF3NO/c18-15(11-2-5-13(19)6-3-11)16(24)23-8-7-10-1-4-12(9-14(10)23)17(20,21)22/h1-6,9,15H,7-8H2
InChIKeyRRTXSYYNUIEUJC-UHFFFAOYSA-N
XLogP5.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
CID 172625768
2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 131964279
1-(6-chloro-2,3-dihydroindol-1-yl)-2-methylpropan-1-one
CID 135195397
propan-2-yl 7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141019708
2-bromo-2-(4-chlorophenyl)-1-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
CID 172625713
6-chloro-2,3-dihydroindole-1-carbonyl chloride
CID 139548954
1-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 73012338
(5-bromo-2-hydroxyphenyl)-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 10092366
(3-methyl-2H-imidazol-1-yl)-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 22047853
2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one
CID 103494351
(3-methyl-2H-imidazol-1-yl)-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone;hydroiodide
CID 175238221
6-(difluoromethyl)-2,3-dihydroindole-1-carboxylic acid
CID 121365533

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone (CID 131964335) is 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone is O=C(C(Br)c1ccc(Cl)cc1)N1CCc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is RRTXSYYNUIEUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClF3NO/c18-15(11-2-5-13(19)6-3-11)16(24)23-8-7-10-1-4-12(9-14(10)23)17(20,21)22/h1-6,9,15H,7-8H2.
What are the key properties of 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?
2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 418.64 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-chlorophenyl)-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 131964335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).