2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine

C20H14ClF9N6O6 — CID 158741891

IUPAC2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine
SMILESCOc1ncc(N)cc1C(F)(F)F.COc1ncc([N+](=O)[O-])cc1C(F)(F)F.O=[N+]([O-])c1cnc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C7H5F3N2O3.C7H7F3N2O.C6H2ClF3N2O2/c1-15-6-5(7(8,9)10)2-4(3-11-6)12(13)14;1-13-6-5(7(8,9)10)2-4(11)3-12-6;7-5-4(6(8,9)10)1-3(2-11-5)12(13)14/h2-3H,1H3;2-3H,11H2,1H3;1-2H
InChIKeyIMJZODSCVOXZLM-UHFFFAOYSA-N
MW640.80 g/mol
LogP6.37
Rot. Bonds4

About 2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine

2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine (PubChem CID 158741891) has the molecular formula C20H14ClF9N6O6 and a molecular weight of 640.80 g/mol. Its IUPAC name is 2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound Name2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine
PubChem CID158741891
Molecular FormulaC20H14ClF9N6O6
Molecular Weight640.80 g/mol
Exact Mass640.05
IUPAC Name2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine
SMILESCOc1ncc(N)cc1C(F)(F)F.COc1ncc([N+](=O)[O-])cc1C(F)(F)F.O=[N+]([O-])c1cnc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C7H5F3N2O3.C7H7F3N2O.C6H2ClF3N2O2/c1-15-6-5(7(8,9)10)2-4(3-11-6)12(13)14;1-13-6-5(7(8,9)10)2-4(11)3-12-6;7-5-4(6(8,9)10)1-3(2-11-5)12(13)14/h2-3H,1H3;2-3H,11H2,1H3;1-2H
InChIKeyIMJZODSCVOXZLM-UHFFFAOYSA-N
XLogP6.37
TPSA169.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.80
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine
CID 157180030
2-Chloro-3-nitro-5-(trifluoromethyl)pyridine;3-nitro-2-phenoxy-5-(trifluoromethyl)pyridine
CID 157868254
5-Amino-2-(difluoromethoxy)pyridine-3-carbonitrile;5-chloro-6-(difluoromethoxy)pyridin-3-amine
CID 159555517
3-Chloro-2-(difluoromethoxy)-5-nitropyridine;5-chloro-6-(difluoromethoxy)pyridin-3-amine
CID 160374532
2-[4-Chloro-3-(trifluoromethyl)phenoxy]-3-methyl-5-nitropyridine;6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methylpyridin-3-amine
CID 160779512
3-Bromo-2-methoxy-5-nitropyridine;5-(1,1-difluoroethyl)-6-methoxypyridin-3-amine
CID 161551380
2-Chloro-3-fluoro-5-nitropyridine;3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 161683649
4-Methyl-5-nitro-2-(trifluoromethoxy)pyridine;4-methyl-5-nitro-2-(trifluoromethyl)pyridine
CID 175603764
4-Chloro-3-(difluoromethyl)-2-methoxy-5-nitropyridine
CID 118800255
3-Fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 161358658
2-chloro-N-(6-methoxy-3-pyridinyl)-3-nitropyridin-4-amine
CID 22597420
N-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-6-methoxypyridin-3-amine
CID 87091267

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of 2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine (CID 158741891) is 2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for 2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for 2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine is COc1ncc(N)cc1C(F)(F)F.COc1ncc([N+](=O)[O-])cc1C(F)(F)F.O=[N+]([O-])c1cnc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine?
The InChIKey is IMJZODSCVOXZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3.C7H7F3N2O.C6H2ClF3N2O2/c1-15-6-5(7(8,9)10)2-4(3-11-6)12(13)14;1-13-6-5(7(8,9)10)2-4(11)3-12-6;7-5-4(6(8,9)10)1-3(2-11-5)12(13)14/h2-3H,1H3;2-3H,11H2,1H3;1-2H.
What are the key properties of 2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine?
2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine has a molecular weight of 640.80 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-methoxy-5-nitro-3-(trifluoromethyl)pyridine;6-methoxy-5-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 158741891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).