methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate

C11H12F3NO3 — CID 66276994

IUPACmethyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
SMILESCOC(=O)c1cc(OC(C)C(F)(F)F)ccc1N
InChIInChI=1S/C11H12F3NO3/c1-6(11(12,13)14)18-7-3-4-9(15)8(5-7)10(16)17-2/h3-6H,15H2,1-2H3
InChIKeyGZCXUIOEKPTZIO-UHFFFAOYSA-N
MW263.22 g/mol
LogP2.38
Rot. Bonds3

About methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate

methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate (PubChem CID 66276994) has the molecular formula C11H12F3NO3 and a molecular weight of 263.22 g/mol. Its IUPAC name is methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
PubChem CID66276994
Molecular FormulaC11H12F3NO3
Molecular Weight263.22 g/mol
Exact Mass263.08
IUPAC Namemethyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
SMILESCOC(=O)c1cc(OC(C)C(F)(F)F)ccc1N
InChIInChI=1S/C11H12F3NO3/c1-6(11(12,13)14)18-7-3-4-9(15)8(5-7)10(16)17-2/h3-6H,15H2,1-2H3
InChIKeyGZCXUIOEKPTZIO-UHFFFAOYSA-N
XLogP2.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 52.38
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-5-(1,1,1-trifluoropropan-2-yloxy)benzoate?
The IUPAC name of methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate (CID 66276994) is methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate.
What is the SMILES notation for methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate?
The canonical SMILES for methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate is COC(=O)c1cc(OC(C)C(F)(F)F)ccc1N.
What is the InChIKey of methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate?
The InChIKey is GZCXUIOEKPTZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-6(11(12,13)14)18-7-3-4-9(15)8(5-7)10(16)17-2/h3-6H,15H2,1-2H3.
What are the key properties of methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate?
methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate has a molecular weight of 263.22 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate is sourced from PubChem (CID 66276994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).