6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine

C12H10ClF3N4O2 — CID 86630786

IUPAC6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine
SMILESCc1cn(-c2nc(Cl)ccc2[N+](=O)[O-])c(CCC(F)(F)F)n1
InChIInChI=1S/C12H10ClF3N4O2/c1-7-6-19(10(17-7)4-5-12(14,15)16)11-8(20(21)22)2-3-9(13)18-11/h2-3,6H,4-5H2,1H3
InChIKeyPEGYWGFATJQYST-UHFFFAOYSA-N
MW334.69 g/mol
LogP3.63
Rot. Bonds4

About 6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine

6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine (PubChem CID 86630786) has the molecular formula C12H10ClF3N4O2 and a molecular weight of 334.69 g/mol. Its IUPAC name is 6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine
PubChem CID86630786
Molecular FormulaC12H10ClF3N4O2
Molecular Weight334.69 g/mol
Exact Mass334.04
IUPAC Name6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine
SMILESCc1cn(-c2nc(Cl)ccc2[N+](=O)[O-])c(CCC(F)(F)F)n1
InChIInChI=1S/C12H10ClF3N4O2/c1-7-6-19(10(17-7)4-5-12(14,15)16)11-8(20(21)22)2-3-9(13)18-11/h2-3,6H,4-5H2,1H3
InChIKeyPEGYWGFATJQYST-UHFFFAOYSA-N
XLogP3.63
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.69
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine?
The IUPAC name of 6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine (CID 86630786) is 6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine.
What is the SMILES notation for 6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine?
The canonical SMILES for 6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine is Cc1cn(-c2nc(Cl)ccc2[N+](=O)[O-])c(CCC(F)(F)F)n1.
What is the InChIKey of 6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine?
The InChIKey is PEGYWGFATJQYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O2/c1-7-6-19(10(17-7)4-5-12(14,15)16)11-8(20(21)22)2-3-9(13)18-11/h2-3,6H,4-5H2,1H3.
What are the key properties of 6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine?
6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine has a molecular weight of 334.69 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-methyl-2-(3,3,3-trifluoropropyl)imidazol-1-yl]-3-nitropyridine is sourced from PubChem (CID 86630786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).