2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine

C9H6F6N2O3 — CID 86062444

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine
SMILESCc1cc(OC(C(F)(F)F)C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H6F6N2O3/c1-4-2-6(16-3-5(4)17(18)19)20-7(8(10,11)12)9(13,14)15/h2-3,7H,1H3
InChIKeyQNASAFJYSICQRK-UHFFFAOYSA-N
MW304.15 g/mol
LogP3.17
Rot. Bonds3

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine

2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine (PubChem CID 86062444) has the molecular formula C9H6F6N2O3 and a molecular weight of 304.15 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine
PubChem CID86062444
Molecular FormulaC9H6F6N2O3
Molecular Weight304.15 g/mol
Exact Mass304.03
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine
SMILESCc1cc(OC(C(F)(F)F)C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H6F6N2O3/c1-4-2-6(16-3-5(4)17(18)19)20-7(8(10,11)12)9(13,14)15/h2-3,7H,1H3
InChIKeyQNASAFJYSICQRK-UHFFFAOYSA-N
XLogP3.17
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine (CID 86062444) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine is Cc1cc(OC(C(F)(F)F)C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine?
The InChIKey is QNASAFJYSICQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6N2O3/c1-4-2-6(16-3-5(4)17(18)19)20-7(8(10,11)12)9(13,14)15/h2-3,7H,1H3.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine?
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine has a molecular weight of 304.15 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methyl-5-nitropyridine is sourced from PubChem (CID 86062444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).