2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine

C24H17ClF6N6O2 — CID 161309463

IUPAC2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESNc1cc(-c2ccccc2C(F)(F)F)nc(Cl)c1N.Nc1cc(-c2ccccc2C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClF3N3.C12H8F3N3O2/c13-11-10(18)8(17)5-9(19-11)6-3-1-2-4-7(6)12(14,15)16;13-12(14,15)8-4-2-1-3-7(8)10-5-9(16)11(6-17-10)18(19)20/h1-5H,18H2,(H2,17,19);1-6H,(H2,16,17)
InChIKeyVIRPRCKGMWSJGD-UHFFFAOYSA-N
MW570.88 g/mol
LogP6.84
Rot. Bonds3

About 2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine

2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine (PubChem CID 161309463) has the molecular formula C24H17ClF6N6O2 and a molecular weight of 570.88 g/mol. Its IUPAC name is 2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine
PubChem CID161309463
Molecular FormulaC24H17ClF6N6O2
Molecular Weight570.88 g/mol
Exact Mass570.10
IUPAC Name2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESNc1cc(-c2ccccc2C(F)(F)F)nc(Cl)c1N.Nc1cc(-c2ccccc2C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClF3N3.C12H8F3N3O2/c13-11-10(18)8(17)5-9(19-11)6-3-1-2-4-7(6)12(14,15)16;13-12(14,15)8-4-2-1-3-7(8)10-5-9(16)11(6-17-10)18(19)20/h1-5H,18H2,(H2,17,19);1-6H,(H2,16,17)
InChIKeyVIRPRCKGMWSJGD-UHFFFAOYSA-N
XLogP6.84
TPSA146.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.88
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

1-Piperazineethanamine, 4-((4-chlorophenyl)-4-pyridinylmethyl)-N-(2,6-dimethyl-3-nitro-4-pyridinyl)-, tetrahydrochloride
CID 3066635
1-Piperazineethanamine, 4-(diphenylmethyl)-N-(3-nitro-4-pyridinyl)-, hydrochloride, hydrate (1:3:1)
CID 3066637
7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine
CID 52946121
7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine
CID 52949780
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine
CID 3066638
6'-Chloro-5'-nitro-3-trifluoromethyl[2,3']bipyridinyl
CID 22030137
2-Chloro-4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 56834855
1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylethanamine
CID 58920533
4-Nitro-6-(2-trifluoromethyl-phenyl)-pyridin-3-ylamine
CID 59280077
3'-Chloro-2-(2-fluorophenyl)-5-nitro-3,4'-bipyridin-6-amine
CID 66870489
5-(2-Amino-5-chloro-4-pyridinyl)-6-(2-fluorophenyl)-3-nitropyridin-2-amine
CID 66870490
[2-(5-Chloro-2-fluoro-phenyl)-quinolin-4-yl]-(3-nitro-pyridin-4-yl)-amine
CID 67173069

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
The IUPAC name of 2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine (CID 161309463) is 2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine.
What is the SMILES notation for 2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
The canonical SMILES for 2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine is Nc1cc(-c2ccccc2C(F)(F)F)nc(Cl)c1N.Nc1cc(-c2ccccc2C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
The InChIKey is VIRPRCKGMWSJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3.C12H8F3N3O2/c13-11-10(18)8(17)5-9(19-11)6-3-1-2-4-7(6)12(14,15)16;13-12(14,15)8-4-2-1-3-7(8)10-5-9(16)11(6-17-10)18(19)20/h1-5H,18H2,(H2,17,19);1-6H,(H2,16,17).
What are the key properties of 2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine has a molecular weight of 570.88 g/mol, XLogP of 6.84, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine is sourced from PubChem (CID 161309463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).