5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate

C85H82Br7F22N9O9 — CID 158791594

IUPAC5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate
SMILESC.C.COC(=O)c1c(C)cc(Br)cc1C(F)(F)F.COC(=O)c1c(CBr)cc(Br)cc1C(F)(F)F.COc1ccc(CN)cc1.Cc1c(N)ncnc1Nc1cc(C(F)(F)F)c2c(c1)C1(CCCCC1)NC2=O.Cc1cc(Br)cc(C(F)(F)F)c1C#N.Cc1cc(Br)cc(C(F)(F)F)c1C(=O)O.Cc1cc(Br)cc(C(F)(F)F)c1C(N)=O.Cc1cc(Br)cc(C(F)(F)F)c1N.[2H]CF
InChIInChI=1S/C19H20F3N5O.C10H7Br2F3O2.C10H8BrF3O2.C9H7BrF3NO.C9H5BrF3N.C9H6BrF3O2.C8H7BrF3N.C8H11NO.CH3F.2CH4/c1-10-15(23)24-9-25-16(10)26-11-7-12-14(13(8-11)19(20,21)22)17(28)27-18(12)5-3-2-4-6-18;1-17-9(16)8-5(4-11)2-6(12)3-7(8)10(13,14)15;1-5-3-6(11)4-7(10(12,13)14)8(5)9(15)16-2;1-4-2-5(10)3-6(9(11,12)13)7(4)8(14)15;1-5-2-6(10)3-8(7(5)4-14)9(11,12)13;1-4-2-5(10)3-6(9(11,12)13)7(4)8(14)15;1-4-2-5(9)3-6(7(4)13)8(10,11)12;1-10-8-4-2-7(6-9)3-5-8;1-2;;/h7-9H,2-6H2,1H3,(H,27,28)(H3,23,24,25,26);2-3H,4H2,1H3;3-4H,1-2H3;2-3H,1H3,(H2,14,15);2-3H,1H3;2-3H,1H3,(H,14,15);2-3H,13H2,1H3;2-5H,6,9H2,1H3;1H3;2*1H4/i;;;;;;;;1D;;
InChIKeyISIOVNIREHIIFV-CDXTWVRVSA-N
MW2351.94 g/mol
LogP28.11
Rot. Bonds9

About 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate

5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate (PubChem CID 158791594) has the molecular formula C85H82Br7F22N9O9 and a molecular weight of 2351.94 g/mol. Its IUPAC name is 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate
PubChem CID158791594
Molecular FormulaC85H82Br7F22N9O9
Molecular Weight2351.94 g/mol
Exact Mass2344.02
IUPAC Name5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate
SMILESC.C.COC(=O)c1c(C)cc(Br)cc1C(F)(F)F.COC(=O)c1c(CBr)cc(Br)cc1C(F)(F)F.COc1ccc(CN)cc1.Cc1c(N)ncnc1Nc1cc(C(F)(F)F)c2c(c1)C1(CCCCC1)NC2=O.Cc1cc(Br)cc(C(F)(F)F)c1C#N.Cc1cc(Br)cc(C(F)(F)F)c1C(=O)O.Cc1cc(Br)cc(C(F)(F)F)c1C(N)=O.Cc1cc(Br)cc(C(F)(F)F)c1N.[2H]CF
InChIInChI=1S/C19H20F3N5O.C10H7Br2F3O2.C10H8BrF3O2.C9H7BrF3NO.C9H5BrF3N.C9H6BrF3O2.C8H7BrF3N.C8H11NO.CH3F.2CH4/c1-10-15(23)24-9-25-16(10)26-11-7-12-14(13(8-11)19(20,21)22)17(28)27-18(12)5-3-2-4-6-18;1-17-9(16)8-5(4-11)2-6(12)3-7(8)10(13,14)15;1-5-3-6(11)4-7(10(12,13)14)8(5)9(15)16-2;1-4-2-5(10)3-6(9(11,12)13)7(4)8(14)15;1-5-2-6(10)3-8(7(5)4-14)9(11,12)13;1-4-2-5(10)3-6(9(11,12)13)7(4)8(14)15;1-4-2-5(9)3-6(7(4)13)8(10,11)12;1-10-8-4-2-7(6-9)3-5-8;1-2;;/h7-9H,2-6H2,1H3,(H,27,28)(H3,23,24,25,26);2-3H,4H2,1H3;3-4H,1-2H3;2-3H,1H3,(H2,14,15);2-3H,1H3;2-3H,1H3,(H,14,15);2-3H,13H2,1H3;2-5H,6,9H2,1H3;1H3;2*1H4/i;;;;;;;;1D;;
InChIKeyISIOVNIREHIIFV-CDXTWVRVSA-N
XLogP28.11
TPSA310.98 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002351.94
LogP ≤ 528.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate with MolForge

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Related Compounds

5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one;N-(6-amino-5-methylpyrimidin-4-yl)cyclopropanecarboxamide;4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-N-[(4-methoxyphenyl)methyl]-6-methylbenzamide;4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide;5'-bromo-2,2-difluoro-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;5-bromo-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-iodo-6-methylbenzoic acid;2,2-difluorocyclohexan-1-amine;oxolane
CID 157988515
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate
CID 161422515
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-1',1',7-trimethylspiro[2H-isoindole-3,2'-cyclohexane]-1-one;N-(6-amino-5-methylpyrimidin-4-yl)cyclopropanecarboxamide;4-bromo-N-(2,2-dimethylcyclohexyl)-2-iodo-N-[(4-methoxyphenyl)methyl]-6-methylbenzamide;4-bromo-N-(2,2-dimethylcyclohexyl)-2-iodo-6-methylbenzamide;4-bromo-2-iodo-6-methylbenzoic acid;5'-bromo-2'-[(4-methoxyphenyl)methyl]-1,1,7'-trimethylspiro[cyclohexane-2,3'-isoindole]-1'-one;5-bromo-1',1',7-trimethylspiro[2H-isoindole-3,2'-cyclohexane]-1-one;2,2-dimethylcyclohexan-1-amine;oxolane
CID 157215393
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate
CID 157323391
CID 158893898
CID 158893898
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate
CID 160618265
CID 160706866
CID 160706866

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate?
The IUPAC name of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate (CID 158791594) is 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate.
What is the SMILES notation for 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate?
The canonical SMILES for 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate is C.C.COC(=O)c1c(C)cc(Br)cc1C(F)(F)F.COC(=O)c1c(CBr)cc(Br)cc1C(F)(F)F.COc1ccc(CN)cc1.Cc1c(N)ncnc1Nc1cc(C(F)(F)F)c2c(c1)C1(CCCCC1)NC2=O.Cc1cc(Br)cc(C(F)(F)F)c1C#N.Cc1cc(Br)cc(C(F)(F)F)c1C(=O)O.Cc1cc(Br)cc(C(F)(F)F)c1C(N)=O.Cc1cc(Br)cc(C(F)(F)F)c1N.[2H]CF.
What is the InChIKey of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate?
The InChIKey is ISIOVNIREHIIFV-CDXTWVRVSA-N. The full InChI is InChI=1S/C19H20F3N5O.C10H7Br2F3O2.C10H8BrF3O2.C9H7BrF3NO.C9H5BrF3N.C9H6BrF3O2.C8H7BrF3N.C8H11NO.CH3F.2CH4/c1-10-15(23)24-9-25-16(10)26-11-7-12-14(13(8-11)19(20,21)22)17(28)27-18(12)5-3-2-4-6-18;1-17-9(16)8-5(4-11)2-6(12)3-7(8)10(13,14)15;1-5-3-6(11)4-7(10(12,13)14)8(5)9(15)16-2;1-4-2-5(10)3-6(9(11,12)13)7(4)8(14)15;1-5-2-6(10)3-8(7(5)4-14)9(11,12)13;1-4-2-5(10)3-6(9(11,12)13)7(4)8(14)15;1-4-2-5(9)3-6(7(4)13)8(10,11)12;1-10-8-4-2-7(6-9)3-5-8;1-2;;/h7-9H,2-6H2,1H3,(H,27,28)(H3,23,24,25,26);2-3H,4H2,1H3;3-4H,1-2H3;2-3H,1H3,(H2,14,15);2-3H,1H3;2-3H,1H3,(H,14,15);2-3H,13H2,1H3;2-5H,6,9H2,1H3;1H3;2*1H4/i;;;;;;;;1D;;.
What are the key properties of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate?
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate has a molecular weight of 2351.94 g/mol, XLogP of 28.11, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-methyl-6-(trifluoromethyl)aniline;4-bromo-2-methyl-6-(trifluoromethyl)benzamide;4-bromo-2-methyl-6-(trifluoromethyl)benzoic acid;4-bromo-2-methyl-6-(trifluoromethyl)benzonitrile;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-(trifluoromethyl)benzoate;methyl 4-bromo-2-methyl-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 158791594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).