3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine

C12H5Cl2F3N4O4 — CID 12812483

IUPAC3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1c(Cl)cncc1Cl
InChIInChI=1S/C12H5Cl2F3N4O4/c13-6-3-18-4-7(14)10(6)19-11-8(20(22)23)1-5(12(15,16)17)2-9(11)21(24)25/h1-4H,(H,18,19)
InChIKeyIWLXWEIIZSYAGU-UHFFFAOYSA-N
MW397.10 g/mol
LogP4.97
Rot. Bonds4

About 3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine

3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine (PubChem CID 12812483) has the molecular formula C12H5Cl2F3N4O4 and a molecular weight of 397.10 g/mol. Its IUPAC name is 3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine.

Molecular Properties

Compound Name3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine
PubChem CID12812483
Molecular FormulaC12H5Cl2F3N4O4
Molecular Weight397.10 g/mol
Exact Mass395.96
IUPAC Name3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1c(Cl)cncc1Cl
InChIInChI=1S/C12H5Cl2F3N4O4/c13-6-3-18-4-7(14)10(6)19-11-8(20(22)23)1-5(12(15,16)17)2-9(11)21(24)25/h1-4H,(H,18,19)
InChIKeyIWLXWEIIZSYAGU-UHFFFAOYSA-N
XLogP4.97
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.10
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine?
The IUPAC name of 3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine (CID 12812483) is 3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine.
What is the SMILES notation for 3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine?
The canonical SMILES for 3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1c(Cl)cncc1Cl.
What is the InChIKey of 3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine?
The InChIKey is IWLXWEIIZSYAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2F3N4O4/c13-6-3-18-4-7(14)10(6)19-11-8(20(22)23)1-5(12(15,16)17)2-9(11)21(24)25/h1-4H,(H,18,19).
What are the key properties of 3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine?
3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine has a molecular weight of 397.10 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-4-amine is sourced from PubChem (CID 12812483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).