propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate

C17H17F3N2O2 — CID 100647977

IUPACpropyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate
SMILESCCCOC(=O)c1cc(N)ccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O2/c1-2-8-24-16(23)14-10-12(21)6-7-15(14)22-13-5-3-4-11(9-13)17(18,19)20/h3-7,9-10,22H,2,8,21H2,1H3
InChIKeyASADJGHDVZDVKQ-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.60
Rot. Bonds5

About propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate

propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 100647977) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Namepropyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate
PubChem CID100647977
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Namepropyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate
SMILESCCCOC(=O)c1cc(N)ccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O2/c1-2-8-24-16(23)14-10-12(21)6-7-15(14)22-13-5-3-4-11(9-13)17(18,19)20/h3-7,9-10,22H,2,8,21H2,1H3
InChIKeyASADJGHDVZDVKQ-UHFFFAOYSA-N
XLogP4.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-propyl-2-[3-(trifluoromethyl)anilino]benzamide
CID 100648066
5-amino-N-(2-methoxyethyl)-2-[3-(trifluoromethyl)anilino]benzamide
CID 100648128
2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 129318388
propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 100646777
ethyl 5-amino-2-(3-methylanilino)benzoate
CID 61307109
ethyl 5-amino-2-(3-ethylanilino)benzoate
CID 63425793
propyl 5-amino-2-(methylamino)benzoate
CID 100637694
2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 125292928
(2-methoxy-2-oxoethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 16619639
propyl 5-amino-2-(ethylamino)benzoate
CID 100637868
ethyl 5-amino-2-(3-methoxyanilino)benzoate
CID 61306565
propyl 5-amino-2-(propylamino)benzoate
CID 100638070

Frequently Asked Questions

What is the IUPAC name of propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate (CID 100647977) is propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate is CCCOC(=O)c1cc(N)ccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is ASADJGHDVZDVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-2-8-24-16(23)14-10-12(21)6-7-15(14)22-13-5-3-4-11(9-13)17(18,19)20/h3-7,9-10,22H,2,8,21H2,1H3.
What are the key properties of propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate?
propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 338.33 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 100647977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).