2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid

C17H15F5N2O5 — CID 159735628

IUPAC2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid
SMILESNc1ccc(F)cc1C(=O)O.O=C(O)c1cc(F)ccc1NCCOC(F)(F)F
InChIInChI=1S/C10H9F4NO3.C7H6FNO2/c11-6-1-2-8(7(5-6)9(16)17)15-3-4-18-10(12,13)14;8-4-1-2-6(9)5(3-4)7(10)11/h1-2,5,15H,3-4H2,(H,16,17);1-3H,9H2,(H,10,11)
InChIKeyNBULQDFQPDGLCX-UHFFFAOYSA-N
MW422.31 g/mol
LogP3.58
Rot. Bonds6

About 2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid

2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid (PubChem CID 159735628) has the molecular formula C17H15F5N2O5 and a molecular weight of 422.31 g/mol. Its IUPAC name is 2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid
PubChem CID159735628
Molecular FormulaC17H15F5N2O5
Molecular Weight422.31 g/mol
Exact Mass422.09
IUPAC Name2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid
SMILESNc1ccc(F)cc1C(=O)O.O=C(O)c1cc(F)ccc1NCCOC(F)(F)F
InChIInChI=1S/C10H9F4NO3.C7H6FNO2/c11-6-1-2-8(7(5-6)9(16)17)15-3-4-18-10(12,13)14;8-4-1-2-6(9)5(3-4)7(10)11/h1-2,5,15H,3-4H2,(H,16,17);1-3H,9H2,(H,10,11)
InChIKeyNBULQDFQPDGLCX-UHFFFAOYSA-N
XLogP3.58
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
2-[(2-amino-5-fluorobenzoyl)amino]-5-fluorobenzoic acid
CID 61157616
6-amino-4-[2-(trifluoromethoxy)ethylamino]pyridine-3-carboxylic acid
CID 152736749
2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid
CID 114098784
2-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024
5-amino-2-(2-methoxyethylamino)benzoic acid
CID 60988686
2-[2-(2-aminophenoxy)ethylamino]-5-fluorobenzamide
CID 63673977
5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 106248539
2-(3-cyclopentylpropylamino)-5-fluorobenzoic acid
CID 114136458
5-fluoro-2-(4-methylpentylamino)benzoic acid
CID 63672827
5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170206
2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate
CID 83205178

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid?
The IUPAC name of 2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid (CID 159735628) is 2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid.
What is the SMILES notation for 2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid?
The canonical SMILES for 2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid is Nc1ccc(F)cc1C(=O)O.O=C(O)c1cc(F)ccc1NCCOC(F)(F)F.
What is the InChIKey of 2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid?
The InChIKey is NBULQDFQPDGLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO3.C7H6FNO2/c11-6-1-2-8(7(5-6)9(16)17)15-3-4-18-10(12,13)14;8-4-1-2-6(9)5(3-4)7(10)11/h1-2,5,15H,3-4H2,(H,16,17);1-3H,9H2,(H,10,11).
What are the key properties of 2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid?
2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid has a molecular weight of 422.31 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid is sourced from PubChem (CID 159735628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).