N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine

C13H9F3N4O4 — CID 25356872

IUPACN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine
SMILESCc1ccc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])nc1
InChIInChI=1S/C13H9F3N4O4/c1-7-2-3-11(17-6-7)18-12-9(19(21)22)4-8(13(14,15)16)5-10(12)20(23)24/h2-6H,1H3,(H,17,18)
InChIKeySGDARRYOFYZDIQ-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.97
Rot. Bonds4

About N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine

N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine (PubChem CID 25356872) has the molecular formula C13H9F3N4O4 and a molecular weight of 342.23 g/mol. Its IUPAC name is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine.

Molecular Properties

Compound NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine
PubChem CID25356872
Molecular FormulaC13H9F3N4O4
Molecular Weight342.23 g/mol
Exact Mass342.06
IUPAC NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine
SMILESCc1ccc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])nc1
InChIInChI=1S/C13H9F3N4O4/c1-7-2-3-11(17-6-7)18-12-9(19(21)22)4-8(13(14,15)16)5-10(12)20(23)24/h2-6H,1H3,(H,17,18)
InChIKeySGDARRYOFYZDIQ-UHFFFAOYSA-N
XLogP3.97
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methyl-2-pyridinyl)-3,5-bis(trifluoromethyl)benzamide
CID 43016681
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-(5-methyl-2-pyridinyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55789778
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline
CID 4093632
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
[2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol
CID 19425998
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine
CID 162540890
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
CID 24903266

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine?
The IUPAC name of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine (CID 25356872) is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine.
What is the SMILES notation for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine?
The canonical SMILES for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine is Cc1ccc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])nc1.
What is the InChIKey of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine?
The InChIKey is SGDARRYOFYZDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O4/c1-7-2-3-11(17-6-7)18-12-9(19(21)22)4-8(13(14,15)16)5-10(12)20(23)24/h2-6H,1H3,(H,17,18).
What are the key properties of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine?
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine has a molecular weight of 342.23 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine is sourced from PubChem (CID 25356872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).