propan-2-yl 2-amino-3,6-difluorobenzoate

C10H11F2NO2 — CID 60836795

IUPACpropan-2-yl 2-amino-3,6-difluorobenzoate
SMILESCC(C)OC(=O)c1c(F)ccc(F)c1N
InChIInChI=1S/C10H11F2NO2/c1-5(2)15-10(14)8-6(11)3-4-7(12)9(8)13/h3-5H,13H2,1-2H3
InChIKeyZGJWFDZTLPQTPB-UHFFFAOYSA-N
MW215.20 g/mol
LogP2.11
Rot. Bonds2

About propan-2-yl 2-amino-3,6-difluorobenzoate

propan-2-yl 2-amino-3,6-difluorobenzoate (PubChem CID 60836795) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is propan-2-yl 2-amino-3,6-difluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-3,6-difluorobenzoate
PubChem CID60836795
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Namepropan-2-yl 2-amino-3,6-difluorobenzoate
SMILESCC(C)OC(=O)c1c(F)ccc(F)c1N
InChIInChI=1S/C10H11F2NO2/c1-5(2)15-10(14)8-6(11)3-4-7(12)9(8)13/h3-5H,13H2,1-2H3
InChIKeyZGJWFDZTLPQTPB-UHFFFAOYSA-N
XLogP2.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 52.11
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 propan-2-yl 2-amino-3,6-difluorobenzoate?
The IUPAC name of propan-2-yl 2-amino-3,6-difluorobenzoate (CID 60836795) is propan-2-yl 2-amino-3,6-difluorobenzoate.
What is the SMILES notation for propan-2-yl 2-amino-3,6-difluorobenzoate?
The canonical SMILES for propan-2-yl 2-amino-3,6-difluorobenzoate is CC(C)OC(=O)c1c(F)ccc(F)c1N.
What is the InChIKey of propan-2-yl 2-amino-3,6-difluorobenzoate?
The InChIKey is ZGJWFDZTLPQTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2/c1-5(2)15-10(14)8-6(11)3-4-7(12)9(8)13/h3-5H,13H2,1-2H3.
What are the key properties of propan-2-yl 2-amino-3,6-difluorobenzoate?
propan-2-yl 2-amino-3,6-difluorobenzoate has a molecular weight of 215.20 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-3,6-difluorobenzoate is sourced from PubChem (CID 60836795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).