4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid

C14H8F4N2O6 — CID 158896033

IUPAC4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid
SMILESNc1cc(F)c(C(=O)O)cc1F.O=C(O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C7H3F2NO4.C7H5F2NO2/c8-4-2-6(10(13)14)5(9)1-3(4)7(11)12;8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12);1-2H,10H2,(H,11,12)
InChIKeyJEVMXNPKIQUOTK-UHFFFAOYSA-N
MW376.22 g/mol
LogP2.82
Rot. Bonds3

About 4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid

4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid (PubChem CID 158896033) has the molecular formula C14H8F4N2O6 and a molecular weight of 376.22 g/mol. Its IUPAC name is 4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid
PubChem CID158896033
Molecular FormulaC14H8F4N2O6
Molecular Weight376.22 g/mol
Exact Mass376.03
IUPAC Name4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid
SMILESNc1cc(F)c(C(=O)O)cc1F.O=C(O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C7H3F2NO4.C7H5F2NO2/c8-4-2-6(10(13)14)5(9)1-3(4)7(11)12;8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12);1-2H,10H2,(H,11,12)
InChIKeyJEVMXNPKIQUOTK-UHFFFAOYSA-N
XLogP2.82
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

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CID 104700205
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CID 159447997
2-(difluoromethyl)-5-fluoro-4-nitrobenzoic acid
CID 131431782
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
4-amino-2-fluoro-5-nitrobenzoate
CID 59785336
4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol
CID 158430373
5-cyclopropyloxy-2-fluoro-4-nitrobenzoic acid
CID 170396033
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549
2-bromo-5-fluoro-4-nitroaniline
CID 57488513
5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700168

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid?
The IUPAC name of 4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid (CID 158896033) is 4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid.
What is the SMILES notation for 4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid?
The canonical SMILES for 4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid is Nc1cc(F)c(C(=O)O)cc1F.O=C(O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid?
The InChIKey is JEVMXNPKIQUOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F2NO4.C7H5F2NO2/c8-4-2-6(10(13)14)5(9)1-3(4)7(11)12;8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12);1-2H,10H2,(H,11,12).
What are the key properties of 4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid?
4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid has a molecular weight of 376.22 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid is sourced from PubChem (CID 158896033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).