tert-butyl 3-[(2-fluoroacetyl)amino]benzoate

C13H16FNO3 — CID 134827806

IUPACtert-butyl 3-[(2-fluoroacetyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(NC(=O)CF)c1
InChIInChI=1S/C13H16FNO3/c1-13(2,3)18-12(17)9-5-4-6-10(7-9)15-11(16)8-14/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyHUFZPOGDKUMWOU-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl 3-[(2-fluoroacetyl)amino]benzoate

tert-butyl 3-[(2-fluoroacetyl)amino]benzoate (PubChem CID 134827806) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is tert-butyl 3-[(2-fluoroacetyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-fluoroacetyl)amino]benzoate
PubChem CID134827806
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Nametert-butyl 3-[(2-fluoroacetyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(NC(=O)CF)c1
InChIInChI=1S/C13H16FNO3/c1-13(2,3)18-12(17)9-5-4-6-10(7-9)15-11(16)8-14/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyHUFZPOGDKUMWOU-UHFFFAOYSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-fluoroacetyl)amino]benzoate?
The IUPAC name of tert-butyl 3-[(2-fluoroacetyl)amino]benzoate (CID 134827806) is tert-butyl 3-[(2-fluoroacetyl)amino]benzoate.
What is the SMILES notation for tert-butyl 3-[(2-fluoroacetyl)amino]benzoate?
The canonical SMILES for tert-butyl 3-[(2-fluoroacetyl)amino]benzoate is CC(C)(C)OC(=O)c1cccc(NC(=O)CF)c1.
What is the InChIKey of tert-butyl 3-[(2-fluoroacetyl)amino]benzoate?
The InChIKey is HUFZPOGDKUMWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-13(2,3)18-12(17)9-5-4-6-10(7-9)15-11(16)8-14/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 3-[(2-fluoroacetyl)amino]benzoate?
tert-butyl 3-[(2-fluoroacetyl)amino]benzoate has a molecular weight of 253.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-fluoroacetyl)amino]benzoate is sourced from PubChem (CID 134827806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).