2-amino-4,6-bis(trifluoromethyl)benzoate

C9H4F6NO2- — CID 86336027

IUPAC2-amino-4,6-bis(trifluoromethyl)benzoate
SMILESNc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)[O-]
InChIInChI=1S/C9H5F6NO2/c10-8(11,12)3-1-4(9(13,14)15)6(7(17)18)5(16)2-3/h1-2H,16H2,(H,17,18)/p-1
InChIKeyBROYIYLWBSRTNS-UHFFFAOYSA-M
MW272.12 g/mol
LogP1.67
Rot. Bonds1

About 2-amino-4,6-bis(trifluoromethyl)benzoate

2-amino-4,6-bis(trifluoromethyl)benzoate (PubChem CID 86336027) has the molecular formula C9H4F6NO2- and a molecular weight of 272.12 g/mol. Its IUPAC name is 2-amino-4,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-amino-4,6-bis(trifluoromethyl)benzoate
PubChem CID86336027
Molecular FormulaC9H4F6NO2-
Molecular Weight272.12 g/mol
Exact Mass272.02
IUPAC Name2-amino-4,6-bis(trifluoromethyl)benzoate
SMILESNc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)[O-]
InChIInChI=1S/C9H5F6NO2/c10-8(11,12)3-1-4(9(13,14)15)6(7(17)18)5(16)2-3/h1-2H,16H2,(H,17,18)/p-1
InChIKeyBROYIYLWBSRTNS-UHFFFAOYSA-M
XLogP1.67
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-bis(trifluoromethyl)benzoate?
The IUPAC name of 2-amino-4,6-bis(trifluoromethyl)benzoate (CID 86336027) is 2-amino-4,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for 2-amino-4,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for 2-amino-4,6-bis(trifluoromethyl)benzoate is Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)[O-].
What is the InChIKey of 2-amino-4,6-bis(trifluoromethyl)benzoate?
The InChIKey is BROYIYLWBSRTNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5F6NO2/c10-8(11,12)3-1-4(9(13,14)15)6(7(17)18)5(16)2-3/h1-2H,16H2,(H,17,18)/p-1.
What are the key properties of 2-amino-4,6-bis(trifluoromethyl)benzoate?
2-amino-4,6-bis(trifluoromethyl)benzoate has a molecular weight of 272.12 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 86336027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).