methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate

C15H13F3N2O2 — CID 67976976

IUPACmethyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(N)cc2)c(C(F)(F)F)cc1N
InChIInChI=1S/C15H13F3N2O2/c1-22-14(21)11-6-10(8-2-4-9(19)5-3-8)12(7-13(11)20)15(16,17)18/h2-7H,19-20H2,1H3
InChIKeyANGIKNVJJIMNID-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.32
Rot. Bonds2

About methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate

methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate (PubChem CID 67976976) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate
PubChem CID67976976
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Namemethyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(N)cc2)c(C(F)(F)F)cc1N
InChIInChI=1S/C15H13F3N2O2/c1-22-14(21)11-6-10(8-2-4-9(19)5-3-8)12(7-13(11)20)15(16,17)18/h2-7H,19-20H2,1H3
InChIKeyANGIKNVJJIMNID-UHFFFAOYSA-N
XLogP3.32
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.32
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

methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
CID 11965699
methyl 3-amino-7-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate
CID 162717110
methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate
CID 162717121
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
methyl 2-amino-4-methyl-5-phenylbenzoate
CID 113445321
methyl 4-amino-2-(4-fluorophenyl)benzoate
CID 18476027
methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate
CID 160708005
ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate
CID 156797681
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
(4-chlorophenyl) carbonochloridate;methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate
CID 159735676
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate (CID 67976976) is methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate is COC(=O)c1cc(-c2ccc(N)cc2)c(C(F)(F)F)cc1N.
What is the InChIKey of methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate?
The InChIKey is ANGIKNVJJIMNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c1-22-14(21)11-6-10(8-2-4-9(19)5-3-8)12(7-13(11)20)15(16,17)18/h2-7H,19-20H2,1H3.
What are the key properties of methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate?
methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate has a molecular weight of 310.28 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 67976976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).