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

C15H11BrF3NO2 — CID 138680910

IUPACmethyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate
SMILESCOC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c(Br)c1
InChIInChI=1S/C15H11BrF3NO2/c1-22-14(21)9-5-6-13(12(16)7-9)20-11-4-2-3-10(8-11)15(17,18)19/h2-8,20H,1H3
InChIKeyHUTREXOQIHVFIV-UHFFFAOYSA-N
MW374.16 g/mol
LogP5.00
Rot. Bonds3

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

methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 138680910) has the molecular formula C15H11BrF3NO2 and a molecular weight of 374.16 g/mol. Its IUPAC name is methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate
PubChem CID138680910
Molecular FormulaC15H11BrF3NO2
Molecular Weight374.16 g/mol
Exact Mass372.99
IUPAC Namemethyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate
SMILESCOC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c(Br)c1
InChIInChI=1S/C15H11BrF3NO2/c1-22-14(21)9-5-6-13(12(16)7-9)20-11-4-2-3-10(8-11)15(17,18)19/h2-8,20H,1H3
InChIKeyHUTREXOQIHVFIV-UHFFFAOYSA-N
XLogP5.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.16
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
CID 100628739
CID 166493171
CID 166493171
propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
CID 100628805
dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
CID 108501394
3-amino-4-[3-(trifluoromethyl)anilino]benzamide
CID 43448394
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid
CID 91425564
methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040726
ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate
CID 54422821
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
(2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 11596190

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate (CID 138680910) is methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate is COC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is HUTREXOQIHVFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3NO2/c1-22-14(21)9-5-6-13(12(16)7-9)20-11-4-2-3-10(8-11)15(17,18)19/h2-8,20H,1H3.
What are the key properties of methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate?
methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 374.16 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 138680910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).