1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid

C89H82BrF9N12O10 — CID 162144475

IUPAC1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid
SMILESCCOC(=O)c1ccc2[nH]ncc2c1.CCOC(=O)c1ccc2c(cnn2-c2cccc(C(F)(F)F)c2)c1.CCOC(=O)c1ccc2nn(-c3cccc(C)c3)cc2c1.CN[C@@H]1CCCC[C@H]1NC.Cc1cccc(-n2cc3cc(C(=O)O)ccc3n2)c1.FC(F)(F)c1cccc(Br)c1.O=C(O)c1ccc2c(cnn2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H13F3N2O2.C17H16N2O2.C15H9F3N2O2.C15H12N2O2.C10H10N2O2.C8H18N2.C7H4BrF3/c1-2-24-16(23)11-6-7-15-12(8-11)10-21-22(15)14-5-3-4-13(9-14)17(18,19)20;1-3-21-17(20)13-7-8-16-14(10-13)11-19(18-16)15-6-4-5-12(2)9-15;16-15(17,18)11-2-1-3-12(7-11)20-13-5-4-9(14(21)22)6-10(13)8-19-20;1-10-3-2-4-13(7-10)17-9-12-8-11(15(18)19)5-6-14(12)16-17;1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9;1-9-7-5-3-4-6-8(7)10-2;8-6-3-1-2-5(4-6)7(9,10)11/h3-10H,2H2,1H3;4-11H,3H2,1-2H3;1-8H,(H,21,22);2-9H,1H3,(H,18,19);3-6H,2H2,1H3,(H,11,12);7-10H,3-6H2,1-2H3;1-4H/t;;;;;7-,8-;/m.....1./s1
InChIKeyZKJGCQMSONQJRB-KIWYZIOLSA-N
MW1730.59 g/mol
LogP20.45
Rot. Bonds14

About 1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid

1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid (PubChem CID 162144475) has the molecular formula C89H82BrF9N12O10 and a molecular weight of 1730.59 g/mol. Its IUPAC name is 1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid
PubChem CID162144475
Molecular FormulaC89H82BrF9N12O10
Molecular Weight1730.59 g/mol
Exact Mass1728.53
IUPAC Name1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid
SMILESCCOC(=O)c1ccc2[nH]ncc2c1.CCOC(=O)c1ccc2c(cnn2-c2cccc(C(F)(F)F)c2)c1.CCOC(=O)c1ccc2nn(-c3cccc(C)c3)cc2c1.CN[C@@H]1CCCC[C@H]1NC.Cc1cccc(-n2cc3cc(C(=O)O)ccc3n2)c1.FC(F)(F)c1cccc(Br)c1.O=C(O)c1ccc2c(cnn2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H13F3N2O2.C17H16N2O2.C15H9F3N2O2.C15H12N2O2.C10H10N2O2.C8H18N2.C7H4BrF3/c1-2-24-16(23)11-6-7-15-12(8-11)10-21-22(15)14-5-3-4-13(9-14)17(18,19)20;1-3-21-17(20)13-7-8-16-14(10-13)11-19(18-16)15-6-4-5-12(2)9-15;16-15(17,18)11-2-1-3-12(7-11)20-13-5-4-9(14(21)22)6-10(13)8-19-20;1-10-3-2-4-13(7-10)17-9-12-8-11(15(18)19)5-6-14(12)16-17;1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9;1-9-7-5-3-4-6-8(7)10-2;8-6-3-1-2-5(4-6)7(9,10)11/h3-10H,2H2,1H3;4-11H,3H2,1-2H3;1-8H,(H,21,22);2-9H,1H3,(H,18,19);3-6H,2H2,1H3,(H,11,12);7-10H,3-6H2,1-2H3;1-4H/t;;;;;7-,8-;/m.....1./s1
InChIKeyZKJGCQMSONQJRB-KIWYZIOLSA-N
XLogP20.45
TPSA277.52 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001730.59
LogP ≤ 520.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid 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-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
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-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
1-bromo-3-(trifluoromethyl)benzene;cis-(1R,2S)-1,2-diethylcyclohexane;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 161825554
1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;ethyl 2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;trans-(1R,2R)-1,2-diethylcyclohexane;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;2-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid
CID 161825555
1-bromo-3-(trifluoromethyl)benzene;1-(1H-indazol-5-yl)ethanone;methane;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 162127826
7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid
CID 157206452
5-bromo-1H-indazole;5-bromo-1-(oxan-2-yl)indazole;ethyl 2-(1H-indazol-5-yl)-2-oxoacetate;ethyl 2-[1-(oxan-2-yl)indazol-5-yl]-2-oxoacetate;2-[1-[(4-fluorophenyl)methyl]indazol-5-yl]-2-oxoacetic acid;methyl 2-[1-[(4-fluorophenyl)methyl]indazol-5-yl]-2-oxoacetate;methyl 2-[2-[(4-fluorophenyl)methyl]indazol-5-yl]-2-oxoacetate
CID 157833757
5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate
CID 159796619

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid?
The IUPAC name of 1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid (CID 162144475) is 1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid.
What is the SMILES notation for 1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid?
The canonical SMILES for 1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid is CCOC(=O)c1ccc2[nH]ncc2c1.CCOC(=O)c1ccc2c(cnn2-c2cccc(C(F)(F)F)c2)c1.CCOC(=O)c1ccc2nn(-c3cccc(C)c3)cc2c1.CN[C@@H]1CCCC[C@H]1NC.Cc1cccc(-n2cc3cc(C(=O)O)ccc3n2)c1.FC(F)(F)c1cccc(Br)c1.O=C(O)c1ccc2c(cnn2-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid?
The InChIKey is ZKJGCQMSONQJRB-KIWYZIOLSA-N. The full InChI is InChI=1S/C17H13F3N2O2.C17H16N2O2.C15H9F3N2O2.C15H12N2O2.C10H10N2O2.C8H18N2.C7H4BrF3/c1-2-24-16(23)11-6-7-15-12(8-11)10-21-22(15)14-5-3-4-13(9-14)17(18,19)20;1-3-21-17(20)13-7-8-16-14(10-13)11-19(18-16)15-6-4-5-12(2)9-15;16-15(17,18)11-2-1-3-12(7-11)20-13-5-4-9(14(21)22)6-10(13)8-19-20;1-10-3-2-4-13(7-10)17-9-12-8-11(15(18)19)5-6-14(12)16-17;1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9;1-9-7-5-3-4-6-8(7)10-2;8-6-3-1-2-5(4-6)7(9,10)11/h3-10H,2H2,1H3;4-11H,3H2,1-2H3;1-8H,(H,21,22);2-9H,1H3,(H,18,19);3-6H,2H2,1H3,(H,11,12);7-10H,3-6H2,1-2H3;1-4H/t;;;;;7-,8-;/m.....1./s1.
What are the key properties of 1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid?
1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid has a molecular weight of 1730.59 g/mol, XLogP of 20.45, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(trifluoromethyl)benzene;ethyl 1H-indazole-5-carboxylate;ethyl 2-(3-methylphenyl)indazole-5-carboxylate;ethyl 1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylate;2-(3-methylphenyl)indazole-5-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;1-[3-(trifluoromethyl)phenyl]indazole-5-carboxylic acid is sourced from PubChem (CID 162144475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).