3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde

C8H4F3NO4 — CID 171031916

IUPAC3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])cc(OC(F)F)c1F
InChIInChI=1S/C8H4F3NO4/c9-7-4(3-13)1-5(12(14)15)2-6(7)16-8(10)11/h1-3,8H
InChIKeyUEDLRKZYWUHVTQ-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.15
Rot. Bonds4

About 3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde

3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde (PubChem CID 171031916) has the molecular formula C8H4F3NO4 and a molecular weight of 235.12 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde
PubChem CID171031916
Molecular FormulaC8H4F3NO4
Molecular Weight235.12 g/mol
Exact Mass235.01
IUPAC Name3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])cc(OC(F)F)c1F
InChIInChI=1S/C8H4F3NO4/c9-7-4(3-13)1-5(12(14)15)2-6(7)16-8(10)11/h1-3,8H
InChIKeyUEDLRKZYWUHVTQ-UHFFFAOYSA-N
XLogP2.15
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(difluoromethoxy)-2-fluoro-5-methylbenzaldehyde
CID 131567111
3-(difluoromethoxy)-5-methyl-2-nitrobenzaldehyde
CID 171032274
2-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027609
2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene
CID 118995767
2-(difluoromethoxy)-5-fluoroterephthalaldehyde
CID 171026427
2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide
CID 171027507
2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
CID 171027654
3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde
CID 100582251
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde
CID 171031933
(2R)-2-(2-formyl-6-methoxy-4-nitrophenoxy)propanoic acid
CID 1494514
2-[2-(difluoromethoxy)-6-fluoro-4-nitrophenyl]acetic acid
CID 171032004

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde?
The IUPAC name of 3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde (CID 171031916) is 3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde.
What is the SMILES notation for 3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde?
The canonical SMILES for 3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])cc(OC(F)F)c1F.
What is the InChIKey of 3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde?
The InChIKey is UEDLRKZYWUHVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO4/c9-7-4(3-13)1-5(12(14)15)2-6(7)16-8(10)11/h1-3,8H.
What are the key properties of 3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde?
3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde has a molecular weight of 235.12 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde is sourced from PubChem (CID 171031916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).