methyl 3-[(2,2-difluoroacetyl)amino]benzoate

C10H9F2NO3 — CID 103600805

IUPACmethyl 3-[(2,2-difluoroacetyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(F)F)c1
InChIInChI=1S/C10H9F2NO3/c1-16-10(15)6-3-2-4-7(5-6)13-9(14)8(11)12/h2-5,8H,1H3,(H,13,14)
InChIKeyGMYILPAJNKGTBH-UHFFFAOYSA-N
MW229.18 g/mol
LogP1.68
Rot. Bonds3

About methyl 3-[(2,2-difluoroacetyl)amino]benzoate

methyl 3-[(2,2-difluoroacetyl)amino]benzoate (PubChem CID 103600805) has the molecular formula C10H9F2NO3 and a molecular weight of 229.18 g/mol. Its IUPAC name is methyl 3-[(2,2-difluoroacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2,2-difluoroacetyl)amino]benzoate
PubChem CID103600805
Molecular FormulaC10H9F2NO3
Molecular Weight229.18 g/mol
Exact Mass229.06
IUPAC Namemethyl 3-[(2,2-difluoroacetyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(F)F)c1
InChIInChI=1S/C10H9F2NO3/c1-16-10(15)6-3-2-4-7(5-6)13-9(14)8(11)12/h2-5,8H,1H3,(H,13,14)
InChIKeyGMYILPAJNKGTBH-UHFFFAOYSA-N
XLogP1.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2-difluoroacetyl)amino]benzoate?
The IUPAC name of methyl 3-[(2,2-difluoroacetyl)amino]benzoate (CID 103600805) is methyl 3-[(2,2-difluoroacetyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(2,2-difluoroacetyl)amino]benzoate?
The canonical SMILES for methyl 3-[(2,2-difluoroacetyl)amino]benzoate is COC(=O)c1cccc(NC(=O)C(F)F)c1.
What is the InChIKey of methyl 3-[(2,2-difluoroacetyl)amino]benzoate?
The InChIKey is GMYILPAJNKGTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO3/c1-16-10(15)6-3-2-4-7(5-6)13-9(14)8(11)12/h2-5,8H,1H3,(H,13,14).
What are the key properties of methyl 3-[(2,2-difluoroacetyl)amino]benzoate?
methyl 3-[(2,2-difluoroacetyl)amino]benzoate has a molecular weight of 229.18 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2-difluoroacetyl)amino]benzoate is sourced from PubChem (CID 103600805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).