3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine

C7H4ClF2IN2O2 — CID 130086604

IUPAC3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine
SMILESO=[N+]([O-])c1ncc(I)c(C(F)F)c1CCl
InChIInChI=1S/C7H4ClF2IN2O2/c8-1-3-5(6(9)10)4(11)2-12-7(3)13(14)15/h2,6H,1H2
InChIKeyBLKRPSGSKVUPCJ-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.27
Rot. Bonds3

About 3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine

3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine (PubChem CID 130086604) has the molecular formula C7H4ClF2IN2O2 and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine.

Molecular Properties

Compound Name3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine
PubChem CID130086604
Molecular FormulaC7H4ClF2IN2O2
Molecular Weight348.47 g/mol
Exact Mass347.90
IUPAC Name3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine
SMILESO=[N+]([O-])c1ncc(I)c(C(F)F)c1CCl
InChIInChI=1S/C7H4ClF2IN2O2/c8-1-3-5(6(9)10)4(11)2-12-7(3)13(14)15/h2,6H,1H2
InChIKeyBLKRPSGSKVUPCJ-UHFFFAOYSA-N
XLogP3.27
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-nitropyridine
CID 118807283
methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate
CID 133100899
5-chloro-4-(chloromethyl)-3-(difluoromethyl)-2-nitropyridine
CID 130074733
3-(difluoromethyl)-4-fluoro-5-iodo-2-nitropyridine
CID 130079937
2-chloro-3-(chloromethyl)-4-(difluoromethyl)-5-iodopyridine
CID 119014483
5-(chloromethyl)-3-(difluoromethyl)-4-fluoro-2-nitropyridine
CID 130081457
3-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-nitropyridine
CID 130086628
6-chloro-3-(difluoromethyl)-4-iodo-2-nitropyridine
CID 130073042
5-(chloromethyl)-4-(difluoromethyl)-2-nitropyridin-3-amine
CID 130106874
4-(chloromethyl)-2-(difluoromethyl)-3-iodo-5-nitropyridine
CID 130086614
5-bromo-3-(difluoromethyl)-4-iodo-2-nitropyridine
CID 130068182
5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine
CID 130088105

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine?
The IUPAC name of 3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine (CID 130086604) is 3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine.
What is the SMILES notation for 3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine?
The canonical SMILES for 3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine is O=[N+]([O-])c1ncc(I)c(C(F)F)c1CCl.
What is the InChIKey of 3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine?
The InChIKey is BLKRPSGSKVUPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF2IN2O2/c8-1-3-5(6(9)10)4(11)2-12-7(3)13(14)15/h2,6H,1H2.
What are the key properties of 3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine?
3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine has a molecular weight of 348.47 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine is sourced from PubChem (CID 130086604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).