acetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine

C35H39Cl5F12IN13O7 — CID 161187185

IUPACacetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine
SMILESCC#N.CCO.CO.NCC(F)(F)F.Nc1cncc(Cl)c1NCC(F)(F)F.O=[N+]([O-])c1cncc(Cl)c1Cl.O=[N+]([O-])c1cncc(Cl)c1NCC(F)(F)F.O=c1[nH]c2cncc(Cl)c2n1CC(F)(F)F.[2H]CI
InChIInChI=1S/C8H5ClF3N3O.C7H5ClF3N3O2.C7H7ClF3N3.C5H2Cl2N2O2.C2H4F3N.C2H3N.C2H6O.CH3I.CH4O/c9-4-1-13-2-5-6(4)15(7(16)14-5)3-8(10,11)12;8-4-1-12-2-5(14(15)16)6(4)13-3-7(9,10)11;8-4-1-13-2-5(12)6(4)14-3-7(9,10)11;6-3-1-8-2-4(5(3)7)9(10)11;3-2(4,5)1-6;2*1-2-3;2*1-2/h1-2H,3H2,(H,14,16);1-2H,3H2,(H,12,13);1-2H,3,12H2,(H,13,14);1-2H;1,6H2;1H3;3H,2H2,1H3;1H3;2H,1H3/i;;;;;;;1D;
InChIKeyUTFSTWWLLZTWOB-UGXRQETCSA-N
MW1286.93 g/mol
LogP10.84
Rot. Bonds7

About acetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine

acetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine (PubChem CID 161187185) has the molecular formula C35H39Cl5F12IN13O7 and a molecular weight of 1286.93 g/mol. Its IUPAC name is acetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine.

Molecular Properties

Compound Nameacetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine
PubChem CID161187185
Molecular FormulaC35H39Cl5F12IN13O7
Molecular Weight1286.93 g/mol
Exact Mass1284.05
IUPAC Nameacetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine
SMILESCC#N.CCO.CO.NCC(F)(F)F.Nc1cncc(Cl)c1NCC(F)(F)F.O=[N+]([O-])c1cncc(Cl)c1Cl.O=[N+]([O-])c1cncc(Cl)c1NCC(F)(F)F.O=c1[nH]c2cncc(Cl)c2n1CC(F)(F)F.[2H]CI
InChIInChI=1S/C8H5ClF3N3O.C7H5ClF3N3O2.C7H7ClF3N3.C5H2Cl2N2O2.C2H4F3N.C2H3N.C2H6O.CH3I.CH4O/c9-4-1-13-2-5-6(4)15(7(16)14-5)3-8(10,11)12;8-4-1-12-2-5(14(15)16)6(4)13-3-7(9,10)11;8-4-1-13-2-5(12)6(4)14-3-7(9,10)11;6-3-1-8-2-4(5(3)7)9(10)11;3-2(4,5)1-6;2*1-2-3;2*1-2/h1-2H,3H2,(H,14,16);1-2H,3H2,(H,12,13);1-2H,3,12H2,(H,13,14);1-2H;1,6H2;1H3;3H,2H2,1H3;1H3;2H,1H3/i;;;;;;;1D;
InChIKeyUTFSTWWLLZTWOB-UGXRQETCSA-N
XLogP10.84
TPSA315.98 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001286.93
LogP ≤ 510.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine?
The IUPAC name of acetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine (CID 161187185) is acetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine.
What is the SMILES notation for acetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine?
The canonical SMILES for acetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine is CC#N.CCO.CO.NCC(F)(F)F.Nc1cncc(Cl)c1NCC(F)(F)F.O=[N+]([O-])c1cncc(Cl)c1Cl.O=[N+]([O-])c1cncc(Cl)c1NCC(F)(F)F.O=c1[nH]c2cncc(Cl)c2n1CC(F)(F)F.[2H]CI.
What is the InChIKey of acetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine?
The InChIKey is UTFSTWWLLZTWOB-UGXRQETCSA-N. The full InChI is InChI=1S/C8H5ClF3N3O.C7H5ClF3N3O2.C7H7ClF3N3.C5H2Cl2N2O2.C2H4F3N.C2H3N.C2H6O.CH3I.CH4O/c9-4-1-13-2-5-6(4)15(7(16)14-5)3-8(10,11)12;8-4-1-12-2-5(14(15)16)6(4)13-3-7(9,10)11;8-4-1-13-2-5(12)6(4)14-3-7(9,10)11;6-3-1-8-2-4(5(3)7)9(10)11;3-2(4,5)1-6;2*1-2-3;2*1-2/h1-2H,3H2,(H,14,16);1-2H,3H2,(H,12,13);1-2H,3,12H2,(H,13,14);1-2H;1,6H2;1H3;3H,2H2,1H3;1H3;2H,1H3/i;;;;;;;1D;.
What are the key properties of acetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine?
acetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine has a molecular weight of 1286.93 g/mol, XLogP of 10.84, 7 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;3-chloro-5-nitro-N-(2,2,2-trifluoroethyl)pyridin-4-amine;7-chloro-1-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-c]pyridin-2-one;5-chloro-4-N-(2,2,2-trifluoroethyl)pyridine-3,4-diamine;deuterio(iodo)methane;3,4-dichloro-5-nitropyridine;ethanol;methanol;2,2,2-trifluoroethanamine is sourced from PubChem (CID 161187185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).