5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid

C11H11F3N2O5 — CID 60731028

IUPAC5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCCOCC(F)(F)F
InChIInChI=1S/C11H11F3N2O5/c12-11(13,14)6-21-4-3-15-9-2-1-7(16(19)20)5-8(9)10(17)18/h1-2,5,15H,3-4,6H2,(H,17,18)
InChIKeyJNCIEEBERMIBJJ-UHFFFAOYSA-N
MW308.21 g/mol
LogP2.28
Rot. Bonds7

About 5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid

5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid (PubChem CID 60731028) has the molecular formula C11H11F3N2O5 and a molecular weight of 308.21 g/mol. Its IUPAC name is 5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid.

Molecular Properties

Compound Name5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
PubChem CID60731028
Molecular FormulaC11H11F3N2O5
Molecular Weight308.21 g/mol
Exact Mass308.06
IUPAC Name5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCCOCC(F)(F)F
InChIInChI=1S/C11H11F3N2O5/c12-11(13,14)6-21-4-3-15-9-2-1-7(16(19)20)5-8(9)10(17)18/h1-2,5,15H,3-4,6H2,(H,17,18)
InChIKeyJNCIEEBERMIBJJ-UHFFFAOYSA-N
XLogP2.28
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110726
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid
CID 106293292
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
4-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110767
4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 60971159
5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid
CID 63110787
2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 43214510
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 63828854

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid?
The IUPAC name of 5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid (CID 60731028) is 5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid.
What is the SMILES notation for 5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid?
The canonical SMILES for 5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1NCCOCC(F)(F)F.
What is the InChIKey of 5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid?
The InChIKey is JNCIEEBERMIBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O5/c12-11(13,14)6-21-4-3-15-9-2-1-7(16(19)20)5-8(9)10(17)18/h1-2,5,15H,3-4,6H2,(H,17,18).
What are the key properties of 5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid?
5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid has a molecular weight of 308.21 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid is sourced from PubChem (CID 60731028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).