methyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate

C9H7BrF3NO3 — CID 134634081

IUPACmethyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(Br)ccc(OC(F)(F)F)c1N
InChIInChI=1S/C9H7BrF3NO3/c1-16-8(15)6-4(10)2-3-5(7(6)14)17-9(11,12)13/h2-3H,14H2,1H3
InChIKeyWTLXPXHTOMQOGL-UHFFFAOYSA-N
MW314.06 g/mol
LogP2.72
Rot. Bonds2

About methyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate

methyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate (PubChem CID 134634081) has the molecular formula C9H7BrF3NO3 and a molecular weight of 314.06 g/mol. Its IUPAC name is methyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate
PubChem CID134634081
Molecular FormulaC9H7BrF3NO3
Molecular Weight314.06 g/mol
Exact Mass312.96
IUPAC Namemethyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(Br)ccc(OC(F)(F)F)c1N
InChIInChI=1S/C9H7BrF3NO3/c1-16-8(15)6-4(10)2-3-5(7(6)14)17-9(11,12)13/h2-3H,14H2,1H3
InChIKeyWTLXPXHTOMQOGL-UHFFFAOYSA-N
XLogP2.72
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.06
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate (CID 134634081) is methyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate is COC(=O)c1c(Br)ccc(OC(F)(F)F)c1N.
What is the InChIKey of methyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate?
The InChIKey is WTLXPXHTOMQOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3/c1-16-8(15)6-4(10)2-3-5(7(6)14)17-9(11,12)13/h2-3H,14H2,1H3.
What are the key properties of methyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate?
methyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate has a molecular weight of 314.06 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-bromo-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134634081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).