4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde

C57H35Cl4F13N6O5 — CID 167548949

IUPAC4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde
SMILESC.FC(F)(F)c1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=C(Cl)c1ccc(F)c(F)c1.O=C(c1ccc(F)c(F)c1)n1c(-c2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc21.O=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H10ClF5N2O.C14H8ClF3N2.C8H5F3O.C7H3ClF2O.C6H5ClN2O2.CH4/c22-14-5-7-18-17(10-14)28-19(11-2-1-3-13(8-11)21(25,26)27)29(18)20(30)12-4-6-15(23)16(24)9-12;15-10-4-5-11-12(7-10)20-13(19-11)8-2-1-3-9(6-8)14(16,17)18;9-8(10,11)7-3-1-2-6(4-7)5-12;8-7(11)4-1-2-5(9)6(10)3-4;7-4-1-2-5(8)6(3-4)9(10)11;/h1-10H;1-7H,(H,19,20);1-5H;1-3H;1-3H,8H2;1H4
InChIKeyCDWYFBIVGPFLEF-UHFFFAOYSA-N
MW1272.73 g/mol
LogP18.57
Rot. Bonds6

About 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde

4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde (PubChem CID 167548949) has the molecular formula C57H35Cl4F13N6O5 and a molecular weight of 1272.73 g/mol. Its IUPAC name is 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde
PubChem CID167548949
Molecular FormulaC57H35Cl4F13N6O5
Molecular Weight1272.73 g/mol
Exact Mass1270.12
IUPAC Name4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde
SMILESC.FC(F)(F)c1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=C(Cl)c1ccc(F)c(F)c1.O=C(c1ccc(F)c(F)c1)n1c(-c2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc21.O=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H10ClF5N2O.C14H8ClF3N2.C8H5F3O.C7H3ClF2O.C6H5ClN2O2.CH4/c22-14-5-7-18-17(10-14)28-19(11-2-1-3-13(8-11)21(25,26)27)29(18)20(30)12-4-6-15(23)16(24)9-12;15-10-4-5-11-12(7-10)20-13(19-11)8-2-1-3-9(6-8)14(16,17)18;9-8(10,11)7-3-1-2-6(4-7)5-12;8-7(11)4-1-2-5(9)6(10)3-4;7-4-1-2-5(8)6(3-4)9(10)11;/h1-10H;1-7H,(H,19,20);1-5H;1-3H;1-3H,8H2;1H4
InChIKeyCDWYFBIVGPFLEF-UHFFFAOYSA-N
XLogP18.57
TPSA166.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001272.73
LogP ≤ 518.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2,4-dimethyl-1H-benzimidazole;6-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide;methane;2-methyl-6-nitroaniline
CID 159353592
benzoyl chloride;4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-phenylmethanone;3-(trifluoromethyl)benzaldehyde
CID 167628717
benzoyl chloride;4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-phenylmethanone;methane;3-(trifluoromethyl)benzaldehyde
CID 167641481
6-chloro-2-[2-chloro-3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[2-chloro-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;2-chloro-3-(trifluoromethyl)benzaldehyde;3,4-difluorobenzoyl chloride
CID 167668154
6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;4-chloro-2-nitroaniline;naphthalene-1-carbaldehyde;4-(trifluoromethylsulfanyl)benzoyl chloride
CID 167686781
4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;[6-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(4-methoxyphenyl)methanone;4-methoxybenzoyl chloride;3-(trifluoromethyl)benzaldehyde
CID 167694896
N-(2-(4-(2-(Benzoylamino)-2-(5-chloro-1H-benzimidazol-2-yl)vinyl)phenyl)-1-(6-chloro-1H-benzimidazol-2-yl)vinyl)benzamide
CID 135429951
N-[(Z)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(6-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide
CID 5387529
N-[(Z)-2-[4-[(Z)-2-benzamido-2-(5-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide
CID 135510071
2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 159081677
4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide
CID 160740205
N-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide
CID 163400342

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde (CID 167548949) is 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde is C.FC(F)(F)c1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=C(Cl)c1ccc(F)c(F)c1.O=C(c1ccc(F)c(F)c1)n1c(-c2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc21.O=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde?
The InChIKey is CDWYFBIVGPFLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF5N2O.C14H8ClF3N2.C8H5F3O.C7H3ClF2O.C6H5ClN2O2.CH4/c22-14-5-7-18-17(10-14)28-19(11-2-1-3-13(8-11)21(25,26)27)29(18)20(30)12-4-6-15(23)16(24)9-12;15-10-4-5-11-12(7-10)20-13(19-11)8-2-1-3-9(6-8)14(16,17)18;9-8(10,11)7-3-1-2-6(4-7)5-12;8-7(11)4-1-2-5(9)6(10)3-4;7-4-1-2-5(8)6(3-4)9(10)11;/h1-10H;1-7H,(H,19,20);1-5H;1-3H;1-3H,8H2;1H4.
What are the key properties of 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde?
4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde has a molecular weight of 1272.73 g/mol, XLogP of 18.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitroaniline;6-chloro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole;[5-chloro-2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;methane;3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 167548949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).