2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide

C38H31Cl4F6I6N6O3- — CID 161442078

IUPAC2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide
SMILESCCOC(=O)c1cn(C)nc1C(F)F.Cn1cc(C(=O)Nc2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)c(C(F)F)n1.I.II.I[I-]I.Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12Cl2F3N3O.C12H8Cl2FN.C8H10F2N2O2.I3.I2.HI/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9;13-10-3-1-7(5-11(10)14)9-6-8(15)2-4-12(9)16;1-3-14-8(13)5-4-12(2)11-6(5)7(9)10;1-3-2;1-2;/h2-8,17H,1H3,(H,24,27);1-6H,16H2;4,7H,3H2,1-2H3;;;1H/q;;;-1;;
InChIKeyQRWLPUNKXGVCAL-UHFFFAOYSA-N
MW1636.93 g/mol
LogP12.80
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide

2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide (PubChem CID 161442078) has the molecular formula C38H31Cl4F6I6N6O3- and a molecular weight of 1636.93 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide
PubChem CID161442078
Molecular FormulaC38H31Cl4F6I6N6O3-
Molecular Weight1636.93 g/mol
Exact Mass1634.54
IUPAC Name2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide
SMILESCCOC(=O)c1cn(C)nc1C(F)F.Cn1cc(C(=O)Nc2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)c(C(F)F)n1.I.II.I[I-]I.Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12Cl2F3N3O.C12H8Cl2FN.C8H10F2N2O2.I3.I2.HI/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9;13-10-3-1-7(5-11(10)14)9-6-8(15)2-4-12(9)16;1-3-14-8(13)5-4-12(2)11-6(5)7(9)10;1-3-2;1-2;/h2-8,17H,1H3,(H,24,27);1-6H,16H2;4,7H,3H2,1-2H3;;;1H/q;;;-1;;
InChIKeyQRWLPUNKXGVCAL-UHFFFAOYSA-N
XLogP12.80
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001636.93
LogP ≤ 512.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide (CID 161442078) is 2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide is CCOC(=O)c1cn(C)nc1C(F)F.Cn1cc(C(=O)Nc2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)c(C(F)F)n1.I.II.I[I-]I.Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide?
The InChIKey is QRWLPUNKXGVCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O.C12H8Cl2FN.C8H10F2N2O2.I3.I2.HI/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9;13-10-3-1-7(5-11(10)14)9-6-8(15)2-4-12(9)16;1-3-14-8(13)5-4-12(2)11-6(5)7(9)10;1-3-2;1-2;/h2-8,17H,1H3,(H,24,27);1-6H,16H2;4,7H,3H2,1-2H3;;;1H/q;;;-1;;.
What are the key properties of 2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide?
2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide has a molecular weight of 1636.93 g/mol, XLogP of 12.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-fluoroaniline;N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 161442078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).