methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate

C15H13F3N2O2 — CID 100628739

IUPACmethyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
SMILESCOC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c(N)c1
InChIInChI=1S/C15H13F3N2O2/c1-22-14(21)9-5-6-13(12(19)7-9)20-11-4-2-3-10(8-11)15(16,17)18/h2-8,20H,19H2,1H3
InChIKeyDUZFJTBNUQFGII-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.82
Rot. Bonds3

About methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate

methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 100628739) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
PubChem CID100628739
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Namemethyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
SMILESCOC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c(N)c1
InChIInChI=1S/C15H13F3N2O2/c1-22-14(21)9-5-6-13(12(19)7-9)20-11-4-2-3-10(8-11)15(16,17)18/h2-8,20H,19H2,1H3
InChIKeyDUZFJTBNUQFGII-UHFFFAOYSA-N
XLogP3.82
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.82
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

propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
CID 100628805
3-amino-4-[3-(trifluoromethyl)anilino]benzamide
CID 43448394
methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate
CID 138680910
CID 166493171
CID 166493171
methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283
2-N-[3-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 3729763
dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
CID 108501394
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975
methyl 3-amino-4-(4-phenoxyanilino)benzoate
CID 100629896
propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate
CID 100647977
1-[3-amino-4-(3-methoxyanilino)phenyl]ethanone
CID 82482529
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate (CID 100628739) is methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate is COC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is DUZFJTBNUQFGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c1-22-14(21)9-5-6-13(12(19)7-9)20-11-4-2-3-10(8-11)15(16,17)18/h2-8,20H,19H2,1H3.
What are the key properties of methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate?
methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 310.28 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 100628739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).