3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid

C8H4F3NO5 — CID 171031948

IUPAC3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(F)c(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H4F3NO5/c9-4-2-1-3(7(13)14)5(12(15)16)6(4)17-8(10)11/h1-2,8H,(H,13,14)
InChIKeyOQFHIUWINCDSTD-UHFFFAOYSA-N
MW251.12 g/mol
LogP2.03
Rot. Bonds4

About 3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid

3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid (PubChem CID 171031948) has the molecular formula C8H4F3NO5 and a molecular weight of 251.12 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid
PubChem CID171031948
Molecular FormulaC8H4F3NO5
Molecular Weight251.12 g/mol
Exact Mass251.00
IUPAC Name3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(F)c(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H4F3NO5/c9-4-2-1-3(7(13)14)5(12(15)16)6(4)17-8(10)11/h1-2,8H,(H,13,14)
InChIKeyOQFHIUWINCDSTD-UHFFFAOYSA-N
XLogP2.03
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 52.03
H-Bond Donors ≤ 51
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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Related Compounds

2-(difluoromethoxy)-4-fluoro-3-nitrobenzoic acid
CID 171031938
3-(difluoromethoxy)-2,4-difluorobenzoic acid
CID 24721065
2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene
CID 135743532
3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid
CID 131290834
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid
CID 171025953
1-bromo-2-(difluoromethoxy)-4-fluoro-3-nitrobenzene
CID 118841609
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
3-amino-4-fluoro-2-nitrobenzoic acid
CID 122687122
ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate
CID 171011642
3-bromo-2-(difluoromethoxy)-1-fluoro-4-nitrobenzene
CID 118836001
2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid
CID 171032012

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid?
The IUPAC name of 3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid (CID 171031948) is 3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid.
What is the SMILES notation for 3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid?
The canonical SMILES for 3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid is O=C(O)c1ccc(F)c(OC(F)F)c1[N+](=O)[O-].
What is the InChIKey of 3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid?
The InChIKey is OQFHIUWINCDSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO5/c9-4-2-1-3(7(13)14)5(12(15)16)6(4)17-8(10)11/h1-2,8H,(H,13,14).
What are the key properties of 3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid?
3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid has a molecular weight of 251.12 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid is sourced from PubChem (CID 171031948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).