1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone

C89H81BrF9N10O7+ — CID 161348446

IUPAC1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
SMILESC.CC(=O)c1ccc2[nH]ncc2c1.CC(=O)c1ccc2c(cnn2C2=C[C+]=CC(C)=C2)c1.CC(=O)c1ccc2nn(-c3cccc(C(F)(F)F)c3)cc2c1.CC[C@@H]1CCCC[C@H]1CC.Cc1cccc(-n2ncc3cc(C(=O)O)ccc32)c1.FC(F)(F)c1cccc(Br)c1.O=C(O)c1ccc2nn(-c3cccc(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C16H11F3N2O.C16H13N2O.C15H9F3N2O2.C15H12N2O2.C10H20.C9H8N2O.C7H4BrF3.CH4/c1-10(22)11-5-6-15-12(7-11)9-21(20-15)14-4-2-3-13(8-14)16(17,18)19;1-11-4-3-5-15(8-11)18-16-7-6-13(12(2)19)9-14(16)10-17-18;16-15(17,18)11-2-1-3-12(7-11)20-8-10-6-9(14(21)22)4-5-13(10)19-20;1-10-3-2-4-13(7-10)17-14-6-5-11(15(18)19)8-12(14)9-16-17;1-3-9-7-5-6-8-10(9)4-2;1-6(12)7-2-3-9-8(4-7)5-10-11-9;8-6-3-1-2-5(4-6)7(9,10)11;/h2-9H,1H3;4-10H,1-2H3;1-8H,(H,21,22);2-9H,1H3,(H,18,19);9-10H,3-8H2,1-2H3;2-5H,1H3,(H,10,11);1-4H;1H4/q;+1;;;;;;/t;;;;9-,10-;;;/m....1.../s1
InChIKeyVNPQTPCNWBWPIK-VUWFUIQFSA-N
MW1653.58 g/mol
LogP23.90
Rot. Bonds11

About 1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone

1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone (PubChem CID 161348446) has the molecular formula C89H81BrF9N10O7+ and a molecular weight of 1653.58 g/mol. Its IUPAC name is 1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone.

Molecular Properties

Compound Name1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
PubChem CID161348446
Molecular FormulaC89H81BrF9N10O7+
Molecular Weight1653.58 g/mol
Exact Mass1651.53
IUPAC Name1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
SMILESC.CC(=O)c1ccc2[nH]ncc2c1.CC(=O)c1ccc2c(cnn2C2=C[C+]=CC(C)=C2)c1.CC(=O)c1ccc2nn(-c3cccc(C(F)(F)F)c3)cc2c1.CC[C@@H]1CCCC[C@H]1CC.Cc1cccc(-n2ncc3cc(C(=O)O)ccc32)c1.FC(F)(F)c1cccc(Br)c1.O=C(O)c1ccc2nn(-c3cccc(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C16H11F3N2O.C16H13N2O.C15H9F3N2O2.C15H12N2O2.C10H20.C9H8N2O.C7H4BrF3.CH4/c1-10(22)11-5-6-15-12(7-11)9-21(20-15)14-4-2-3-13(8-14)16(17,18)19;1-11-4-3-5-15(8-11)18-16-7-6-13(12(2)19)9-14(16)10-17-18;16-15(17,18)11-2-1-3-12(7-11)20-8-10-6-9(14(21)22)4-5-13(10)19-20;1-10-3-2-4-13(7-10)17-14-6-5-11(15(18)19)8-12(14)9-16-17;1-3-9-7-5-6-8-10(9)4-2;1-6(12)7-2-3-9-8(4-7)5-10-11-9;8-6-3-1-2-5(4-6)7(9,10)11;/h2-9H,1H3;4-10H,1-2H3;1-8H,(H,21,22);2-9H,1H3,(H,18,19);9-10H,3-8H2,1-2H3;2-5H,1H3,(H,10,11);1-4H;1H4/q;+1;;;;;;/t;;;;9-,10-;;;/m....1.../s1
InChIKeyVNPQTPCNWBWPIK-VUWFUIQFSA-N
XLogP23.90
TPSA225.77 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.58
LogP ≤ 523.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone with MolForge

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Related Compounds

1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;1-[1-(3-methylphenyl)indazol-5-yl]ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
CID 157433074
1-[2-(4-Fluorophenyl)ethyl]indazole-5-carboxylic acid;2-[2-(4-fluorophenyl)ethyl]indazole-5-carboxylic acid;1-[(4-fluorophenyl)methyl]indazole-6-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-6-carboxylic acid;1-(1-phenylethyl)indazole-5-carboxylic acid;2-(1-phenylethyl)indazole-5-carboxylic acid;1-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;1-[[4-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;2-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;2-[[4-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
CID 157552402
4-Bromo-1-prop-2-enylpyrazole-3-carbonitrile;1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone
CID 158201991
1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;1-(3-methylphenyl)indole-5-carboxylic acid;1-[1-(3-methylphenyl)indol-5-yl]ethanone;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
CID 158303325
3-[1-(4-Ethylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-[4-methyl-3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-(4-pyrazol-1-ylphenyl)pyrazol-3-yl]benzoic acid
CID 158883075
1-[2-(4-Fluorophenyl)ethyl]indazole-5-carboxylic acid;2-[2-(4-fluorophenyl)ethyl]indazole-5-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;2-[(4-methylphenyl)methyl]indazole-5-carboxylic acid;1-(1-phenylethyl)-3a,7a-dihydroindazole-5-carboxylic acid;2-(1-phenylethyl)indazole-5-carboxylic acid;1-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;1-[[4-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;2-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
CID 159198961
1-bromo-3-(trifluoromethyl)benzene;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;ethyl 1H-indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid
CID 159623117
1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;1-[1-(3-methylphenyl)indazol-5-yl]ethanone;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
CID 159635139
1-bromo-3-(trifluoromethyl)benzene;cis-(1S,2R)-1,2-diethylcyclohexane;1-(1H-indazol-5-yl)ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;1-[1-(3-methylphenyl)indazol-5-yl]ethanone;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone
CID 159635140
1-(3,4-Difluorophenyl)indazole-5-carboxylic acid;1-(3,4-difluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-fluorophenyl)indazole-5-carboxylic acid;1-(4-fluorophenyl)indazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indazole-5-carboxylic acid
CID 159791665
1-(2,4-Difluorophenyl)indole-5-carboxylic acid;1-phenylindazole-5-carboxylic acid;1-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid;1-[3-(trifluoromethyl)phenyl]indole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid
CID 160360003
2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid
CID 161149682

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone?
The IUPAC name of 1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone (CID 161348446) is 1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone.
What is the SMILES notation for 1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone?
The canonical SMILES for 1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone is C.CC(=O)c1ccc2[nH]ncc2c1.CC(=O)c1ccc2c(cnn2C2=C[C+]=CC(C)=C2)c1.CC(=O)c1ccc2nn(-c3cccc(C(F)(F)F)c3)cc2c1.CC[C@@H]1CCCC[C@H]1CC.Cc1cccc(-n2ncc3cc(C(=O)O)ccc32)c1.FC(F)(F)c1cccc(Br)c1.O=C(O)c1ccc2nn(-c3cccc(C(F)(F)F)c3)cc2c1.
What is the InChIKey of 1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone?
The InChIKey is VNPQTPCNWBWPIK-VUWFUIQFSA-N. The full InChI is InChI=1S/C16H11F3N2O.C16H13N2O.C15H9F3N2O2.C15H12N2O2.C10H20.C9H8N2O.C7H4BrF3.CH4/c1-10(22)11-5-6-15-12(7-11)9-21(20-15)14-4-2-3-13(8-14)16(17,18)19;1-11-4-3-5-15(8-11)18-16-7-6-13(12(2)19)9-14(16)10-17-18;16-15(17,18)11-2-1-3-12(7-11)20-8-10-6-9(14(21)22)4-5-13(10)19-20;1-10-3-2-4-13(7-10)17-14-6-5-11(15(18)19)8-12(14)9-16-17;1-3-9-7-5-6-8-10(9)4-2;1-6(12)7-2-3-9-8(4-7)5-10-11-9;8-6-3-1-2-5(4-6)7(9,10)11;/h2-9H,1H3;4-10H,1-2H3;1-8H,(H,21,22);2-9H,1H3,(H,18,19);9-10H,3-8H2,1-2H3;2-5H,1H3,(H,10,11);1-4H;1H4/q;+1;;;;;;/t;;;;9-,10-;;;/m....1.../s1.
What are the key properties of 1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone?
1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone has a molecular weight of 1653.58 g/mol, XLogP of 23.90, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;1-[1-(5-methylcyclohexa-1,3,5-trien-1-yl)indazol-5-yl]ethanone;1-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1,2-diethylcyclohexane;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[2-[3-(trifluoromethyl)phenyl]indazol-5-yl]ethanone is sourced from PubChem (CID 161348446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).