tris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine

C102H95Cl2F18N33O20 — CID 165060734

IUPACtris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine
SMILESC.C.C.C.CCN(CC)CC.Nc1cc(N)cc(C(F)(F)F)c1.Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.O=[N+]([O-])c1cccnc1Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.O=[N+]([O-])c1cccnc1Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/3C17H11F3N6O4.2C12H9F3N4O2.C7H7F3N2.C6H15N.2C5H3ClN2O2.4CH4/c3*18-17(19,20)10-7-11(23-15-13(25(27)28)3-1-5-21-15)9-12(8-10)24-16-14(26(29)30)4-2-6-22-16;2*13-12(14,15)7-4-8(16)6-9(5-7)18-11-10(19(20)21)2-1-3-17-11;8-7(9,10)4-1-5(11)3-6(12)2-4;1-4-7(5-2)6-3;2*6-5-4(8(9)10)2-1-3-7-5;;;;/h3*1-9H,(H,21,23)(H,22,24);2*1-6H,16H2,(H,17,18);1-3H,11-12H2;4-6H2,1-3H3;2*1-3H;4*1H4
InChIKeyRDQXRVUOTPVQGQ-UHFFFAOYSA-N
MW2515.96 g/mol
LogP30.11
Rot. Bonds29

About tris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine

tris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 165060734) has the molecular formula C102H95Cl2F18N33O20 and a molecular weight of 2515.96 g/mol. Its IUPAC name is tris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Nametris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID165060734
Molecular FormulaC102H95Cl2F18N33O20
Molecular Weight2515.96 g/mol
Exact Mass2513.65
IUPAC Nametris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine
SMILESC.C.C.C.CCN(CC)CC.Nc1cc(N)cc(C(F)(F)F)c1.Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.O=[N+]([O-])c1cccnc1Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.O=[N+]([O-])c1cccnc1Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/3C17H11F3N6O4.2C12H9F3N4O2.C7H7F3N2.C6H15N.2C5H3ClN2O2.4CH4/c3*18-17(19,20)10-7-11(23-15-13(25(27)28)3-1-5-21-15)9-12(8-10)24-16-14(26(29)30)4-2-6-22-16;2*13-12(14,15)7-4-8(16)6-9(5-7)18-11-10(19(20)21)2-1-3-17-11;8-7(9,10)4-1-5(11)3-6(12)2-4;1-4-7(5-2)6-3;2*6-5-4(8(9)10)2-1-3-7-5;;;;/h3*1-9H,(H,21,23)(H,22,24);2*1-6H,16H2,(H,17,18);1-3H,11-12H2;4-6H2,1-3H3;2*1-3H;4*1H4
InChIKeyRDQXRVUOTPVQGQ-UHFFFAOYSA-N
XLogP30.11
TPSA763.86 Ų
H-Bond Donors12
H-Bond Acceptors43
Rotatable Bonds29
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002515.96
LogP ≤ 530.11
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-(3-methylphenyl)piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-(4-methylphenyl)piperazine-1-carboxamide;(2R)-2-methyl-N-(3-methylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;(2R)-2-methyl-N-(4-methylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;N-(4-methylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 161078255
4-(3-chloro-2-pyridinyl)-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-(3-methylphenyl)piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-(4-methylphenyl)piperazine-1-carboxamide;2-methyl-N-(3-methylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;2-methyl-N-(4-methylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;N-(4-methylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 161078256
2-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2,3-diamine;N-methyl-5-nitropyridin-2-amine;2-N-methyl-5-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2,5-diamine;2-N-methylpyridine-2,5-diamine
CID 161885958
CID 165095874
CID 165095874
CID 139086815
CID 139086815
N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-6-pyridin-2-ylpyrazin-2-amine;N-(4-methyl-3-nitropyridin-2-yl)-6-pyridin-2-ylpyrazin-2-amine
CID 160819383
2-chloro-3-nitropyridine;3-nitro-N-(3-phenylphenyl)pyridin-2-amine;3-phenylaniline
CID 157440603
N-benzyl-2-(4-methylpiperazin-1-yl)-5-nitropyridin-4-amine;bis(4-N-benzyl-6-(4-methylpiperazin-1-yl)pyridine-3,4-diamine);2,4-dichloro-5-nitropyridine;1-methylpiperazine;phenylmethanamine
CID 157528441
3-N-(5-chloropyrimidin-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine;N,N-dimethyl-3-nitropyridin-2-amine;2-N,2-N-dimethylpyridine-2,3-diamine;1-fluoro-4-nitronaphthalene;2-fluoro-3-nitropyridine;bis(1-methyl-4-(4-nitronaphthalen-1-yl)piperazine);1-methylpiperazine;propane;2,4,5-trichloropyrimidine
CID 157594449
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 157646740
N-benzyl-2-(4-methylpiperazin-1-yl)-5-nitropyridin-4-amine;4-N-benzyl-6-(4-methylpiperazin-1-yl)pyridine-3,4-diamine;2,4-dichloro-5-nitropyridine;1-methylpiperazine;phenylmethanamine
CID 157675726
N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate;tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine
CID 157808149

Frequently Asked Questions

What is the IUPAC name of tris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of tris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine (CID 165060734) is tris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for tris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for tris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine is C.C.C.C.CCN(CC)CC.Nc1cc(N)cc(C(F)(F)F)c1.Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.O=[N+]([O-])c1cccnc1Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.O=[N+]([O-])c1cccnc1Nc1cc(Nc2ncccc2[N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of tris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is RDQXRVUOTPVQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H11F3N6O4.2C12H9F3N4O2.C7H7F3N2.C6H15N.2C5H3ClN2O2.4CH4/c3*18-17(19,20)10-7-11(23-15-13(25(27)28)3-1-5-21-15)9-12(8-10)24-16-14(26(29)30)4-2-6-22-16;2*13-12(14,15)7-4-8(16)6-9(5-7)18-11-10(19(20)21)2-1-3-17-11;8-7(9,10)4-1-5(11)3-6(12)2-4;1-4-7(5-2)6-3;2*6-5-4(8(9)10)2-1-3-7-5;;;;/h3*1-9H,(H,21,23)(H,22,24);2*1-6H,16H2,(H,17,18);1-3H,11-12H2;4-6H2,1-3H3;2*1-3H;4*1H4.
What are the key properties of tris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine?
tris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 2515.96 g/mol, XLogP of 30.11, 29 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 165060734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).