3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine

C12H7F3N2O4 — CID 133429240

IUPAC3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine
SMILESO=[N+]([O-])c1ccc(Oc2cccnc2F)cc1OC(F)F
InChIInChI=1S/C12H7F3N2O4/c13-11-9(2-1-5-16-11)20-7-3-4-8(17(18)19)10(6-7)21-12(14)15/h1-6,12H
InChIKeyGTLFAEKXKQBHTI-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.52
Rot. Bonds5

About 3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine

3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine (PubChem CID 133429240) has the molecular formula C12H7F3N2O4 and a molecular weight of 300.19 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine
PubChem CID133429240
Molecular FormulaC12H7F3N2O4
Molecular Weight300.19 g/mol
Exact Mass300.04
IUPAC Name3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine
SMILESO=[N+]([O-])c1ccc(Oc2cccnc2F)cc1OC(F)F
InChIInChI=1S/C12H7F3N2O4/c13-11-9(2-1-5-16-11)20-7-3-4-8(17(18)19)10(6-7)21-12(14)15/h1-6,12H
InChIKeyGTLFAEKXKQBHTI-UHFFFAOYSA-N
XLogP3.52
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.52
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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Related Compounds

3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-nitropyridine
CID 133424660
2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile
CID 133428157
3-(difluoromethoxy)-2-fluoropyridine
CID 74892042
3-(3-ethoxy-4-nitrophenoxy)-2-nitropyridine
CID 133424666
[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036
1-[2-(difluoromethoxy)phenoxy]-2-nitrobenzene
CID 131855225
[3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone
CID 134627459
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888
2-(5-fluoro-2-nitrophenoxy)pyridin-3-amine
CID 114051796
1-(difluoromethoxy)-2-nitrobenzene;2-nitrophenol
CID 141028739
(2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one
CID 7438334
(1S)-1-[2-(3-fluoro-4-nitrophenoxy)phenyl]propan-1-ol
CID 103960599

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine?
The IUPAC name of 3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine (CID 133429240) is 3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine.
What is the SMILES notation for 3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine?
The canonical SMILES for 3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine is O=[N+]([O-])c1ccc(Oc2cccnc2F)cc1OC(F)F.
What is the InChIKey of 3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine?
The InChIKey is GTLFAEKXKQBHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O4/c13-11-9(2-1-5-16-11)20-7-3-4-8(17(18)19)10(6-7)21-12(14)15/h1-6,12H.
What are the key properties of 3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine?
3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine has a molecular weight of 300.19 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine is sourced from PubChem (CID 133429240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).