4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid

C8H4F3NO4 — CID 131417827

IUPAC4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid
SMILESO=C(O)c1cc(F)c(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4F3NO4/c9-5-1-4(8(13)14)6(12(15)16)2-3(5)7(10)11/h1-2,7H,(H,13,14)
InChIKeyWIRSTBBWHYIHRL-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.37
Rot. Bonds3

About 4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid

4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid (PubChem CID 131417827) has the molecular formula C8H4F3NO4 and a molecular weight of 235.12 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid
PubChem CID131417827
Molecular FormulaC8H4F3NO4
Molecular Weight235.12 g/mol
Exact Mass235.01
IUPAC Name4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid
SMILESO=C(O)c1cc(F)c(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4F3NO4/c9-5-1-4(8(13)14)6(12(15)16)2-3(5)7(10)11/h1-2,7H,(H,13,14)
InChIKeyWIRSTBBWHYIHRL-UHFFFAOYSA-N
XLogP2.37
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(difluoromethyl)-5-fluoro-4-nitrobenzoic acid
CID 131431782
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid
CID 171900130
4-cyano-5-fluoro-2-nitrobenzoic acid
CID 118460991
4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid
CID 83177095
5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid
CID 79683123
4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid
CID 169476351
5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid
CID 62116825
4-(difluoromethyl)-2-fluoro-6-nitrobenzoic acid
CID 131417828
4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid
CID 106293425
2-fluoro-4-nitro-5-sulfanylbenzoic acid
CID 104700205
4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid
CID 158896033
2,5-difluoro-3-nitrobenzoic acid
CID 15622527

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid?
The IUPAC name of 4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid (CID 131417827) is 4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid.
What is the SMILES notation for 4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid?
The canonical SMILES for 4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid is O=C(O)c1cc(F)c(C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid?
The InChIKey is WIRSTBBWHYIHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO4/c9-5-1-4(8(13)14)6(12(15)16)2-3(5)7(10)11/h1-2,7H,(H,13,14).
What are the key properties of 4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid?
4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid has a molecular weight of 235.12 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid is sourced from PubChem (CID 131417827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).