5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid

C10H8F4N2O4 — CID 106293292

IUPAC5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCC(F)(F)C(F)F
InChIInChI=1S/C10H8F4N2O4/c11-9(12)10(13,14)4-15-7-2-1-5(16(19)20)3-6(7)8(17)18/h1-3,9,15H,4H2,(H,17,18)
InChIKeyFWJNIRNHNSBOMJ-UHFFFAOYSA-N
MW296.18 g/mol
LogP2.61
Rot. Bonds6

About 5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid

5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid (PubChem CID 106293292) has the molecular formula C10H8F4N2O4 and a molecular weight of 296.18 g/mol. Its IUPAC name is 5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid
PubChem CID106293292
Molecular FormulaC10H8F4N2O4
Molecular Weight296.18 g/mol
Exact Mass296.04
IUPAC Name5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCC(F)(F)C(F)F
InChIInChI=1S/C10H8F4N2O4/c11-9(12)10(13,14)4-15-7-2-1-5(16(19)20)3-6(7)8(17)18/h1-3,9,15H,4H2,(H,17,18)
InChIKeyFWJNIRNHNSBOMJ-UHFFFAOYSA-N
XLogP2.61
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 52.61
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid
CID 106293425
5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid
CID 63110787
5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 60731028
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 114093647
5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110726
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 43214510
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 106190000
2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
CID 28970942

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid (CID 106293292) is 5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1NCC(F)(F)C(F)F.
What is the InChIKey of 5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid?
The InChIKey is FWJNIRNHNSBOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4N2O4/c11-9(12)10(13,14)4-15-7-2-1-5(16(19)20)3-6(7)8(17)18/h1-3,9,15H,4H2,(H,17,18).
What are the key properties of 5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid?
5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid has a molecular weight of 296.18 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid is sourced from PubChem (CID 106293292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).