carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid

C103H113BrCo2F15N13O14-2 — CID 160683600

IUPACcarbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid
SMILESCCOC(=O)C1CCC(N)CC1.CCOC(=O)C1CCC(n2c(N)nc3cc(F)ccc32)CC1.CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)CC1.CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)CC1.Cc1cc(F)ccc1NC1CC[CH-]CC1.N#CBr.O=C(O)c1cccc(C(F)(F)F)c1.O=[N+]([O-])c1cc(F)ccc1F.[CH2-]C.[Co].[Co]
InChIInChI=1S/2C24H23F4N3O3.C16H20FN3O2.C13H17FN.C9H17NO2.C8H5F3O2.C6H3F2NO2.C2H5.CBrN.2Co/c2*1-2-34-22(33)14-6-9-18(10-7-14)31-20-11-8-17(25)13-19(20)29-23(31)30-21(32)15-4-3-5-16(12-15)24(26,27)28;1-2-22-15(21)10-3-6-12(7-4-10)20-14-8-5-11(17)9-13(14)19-16(20)18;1-10-9-11(14)7-8-13(10)15-12-5-3-2-4-6-12;1-2-12-9(11)7-3-5-8(10)6-4-7;9-8(10,11)6-3-1-2-5(4-6)7(12)13;7-4-1-2-5(8)6(3-4)9(10)11;1-2;2-1-3;;/h2*3-5,8,11-14,18H,2,6-7,9-10H2,1H3,(H,29,30,32);5,8-10,12H,2-4,6-7H2,1H3,(H2,18,19);2,7-9,12,15H,3-6H2,1H3;7-8H,2-6,10H2,1H3;1-4H,(H,12,13);1-3H;1H2,2H3;;;/q;;;-1;;;;-1;;;
InChIKeyJSRVNYKSBCTZRI-UHFFFAOYSA-N
MW2239.85 g/mol
LogP25.27
Rot. Bonds19

About carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid

carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid (PubChem CID 160683600) has the molecular formula C103H113BrCo2F15N13O14-2 and a molecular weight of 2239.85 g/mol. Its IUPAC name is carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Namecarbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid
PubChem CID160683600
Molecular FormulaC103H113BrCo2F15N13O14-2
Molecular Weight2239.85 g/mol
Exact Mass2237.61
IUPAC Namecarbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid
SMILESCCOC(=O)C1CCC(N)CC1.CCOC(=O)C1CCC(n2c(N)nc3cc(F)ccc32)CC1.CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)CC1.CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)CC1.Cc1cc(F)ccc1NC1CC[CH-]CC1.N#CBr.O=C(O)c1cccc(C(F)(F)F)c1.O=[N+]([O-])c1cc(F)ccc1F.[CH2-]C.[Co].[Co]
InChIInChI=1S/2C24H23F4N3O3.C16H20FN3O2.C13H17FN.C9H17NO2.C8H5F3O2.C6H3F2NO2.C2H5.CBrN.2Co/c2*1-2-34-22(33)14-6-9-18(10-7-14)31-20-11-8-17(25)13-19(20)29-23(31)30-21(32)15-4-3-5-16(12-15)24(26,27)28;1-2-22-15(21)10-3-6-12(7-4-10)20-14-8-5-11(17)9-13(14)19-16(20)18;1-10-9-11(14)7-8-13(10)15-12-5-3-2-4-6-12;1-2-12-9(11)7-3-5-8(10)6-4-7;9-8(10,11)6-3-1-2-5(4-6)7(12)13;7-4-1-2-5(8)6(3-4)9(10)11;1-2;2-1-3;;/h2*3-5,8,11-14,18H,2,6-7,9-10H2,1H3,(H,29,30,32);5,8-10,12H,2-4,6-7H2,1H3,(H2,18,19);2,7-9,12,15H,3-6H2,1H3;7-8H,2-6,10H2,1H3;1-4H,(H,12,13);1-3H;1H2,2H3;;;/q;;;-1;;;;-1;;;
InChIKeyJSRVNYKSBCTZRI-UHFFFAOYSA-N
XLogP25.27
TPSA385.16 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002239.85
LogP ≤ 525.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane;sulfane
CID 157243949
Ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid
CID 157322286
carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;N-[5-fluoro-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;methane;3-(trifluoromethyl)benzoic acid
CID 157366581
N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[4-(hydroxymethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-[2-(methylamino)ethyl]cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 157377364
CID 157436611
CID 157436611
(2-amino-1-phenylbenzimidazol-5-yl)methanol;methyl 4-aminobutanoate;N-[5-[(2-oxopyrrolidin-1-yl)methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid;3-(trifluoromethyl)benzoic acid;hydrochloride
CID 157626155
tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane
CID 157725704
carbononitridic bromide;1-[(4-fluoro-3-nitrophenyl)methyl]piperidine;methane;2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)aniline;1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-amine;N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;propane;3-(trifluoromethyl)benzoic acid
CID 157725807
ethyl 2-[[4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexyl]methoxy]acetate;N-[5-fluoro-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;methane
CID 157834879
sodium;carbononitridic bromide;3-fluoroaniline;4-fluoro-3-nitrobenzaldehyde;4-fluoro-3-nitrobenzoic acid;(4-fluoro-3-nitrophenyl)methanol;1-[(4-fluoro-3-nitrophenyl)methyl]piperidine;N-(3-fluorophenyl)-2-methyl-4-(piperidin-1-ylmethyl)aniline;1-(3-fluorophenyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-amine;N-[1-(3-fluorophenyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;oxolan-2-ylboranuide;piperidine;3-(trifluoromethyl)benzoic acid;hypochlorite
CID 157931764
cyclohexanamine;4-(cyclohexylamino)-3-nitrobenzaldehyde;[4-(cyclohexylamino)-3-nitrophenyl]methanol;N-cyclohexyl-2-nitro-4-(piperidin-1-ylmethyl)aniline;1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-amine;N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(tetrazol-1-yl)benzamide;(4-fluoro-3-nitrophenyl)methanol;methane;phosphanyl(tritio)phosphane;piperidine;propane;3-(trifluoromethyl)benzoic acid
CID 158251632
N-[5-formyl-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-(hydroxymethyl)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;methane;piperidine
CID 158325484

Frequently Asked Questions

What is the IUPAC name of carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid?
The IUPAC name of carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid (CID 160683600) is carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid?
The canonical SMILES for carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid is CCOC(=O)C1CCC(N)CC1.CCOC(=O)C1CCC(n2c(N)nc3cc(F)ccc32)CC1.CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)CC1.CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)CC1.Cc1cc(F)ccc1NC1CC[CH-]CC1.N#CBr.O=C(O)c1cccc(C(F)(F)F)c1.O=[N+]([O-])c1cc(F)ccc1F.[CH2-]C.[Co].[Co].
What is the InChIKey of carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid?
The InChIKey is JSRVNYKSBCTZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H23F4N3O3.C16H20FN3O2.C13H17FN.C9H17NO2.C8H5F3O2.C6H3F2NO2.C2H5.CBrN.2Co/c2*1-2-34-22(33)14-6-9-18(10-7-14)31-20-11-8-17(25)13-19(20)29-23(31)30-21(32)15-4-3-5-16(12-15)24(26,27)28;1-2-22-15(21)10-3-6-12(7-4-10)20-14-8-5-11(17)9-13(14)19-16(20)18;1-10-9-11(14)7-8-13(10)15-12-5-3-2-4-6-12;1-2-12-9(11)7-3-5-8(10)6-4-7;9-8(10,11)6-3-1-2-5(4-6)7(12)13;7-4-1-2-5(8)6(3-4)9(10)11;1-2;2-1-3;;/h2*3-5,8,11-14,18H,2,6-7,9-10H2,1H3,(H,29,30,32);5,8-10,12H,2-4,6-7H2,1H3,(H2,18,19);2,7-9,12,15H,3-6H2,1H3;7-8H,2-6,10H2,1H3;1-4H,(H,12,13);1-3H;1H2,2H3;;;/q;;;-1;;;;-1;;;.
What are the key properties of carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid?
carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid has a molecular weight of 2239.85 g/mol, XLogP of 25.27, 19 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;bis(ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate);3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 160683600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).