propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate

C12H15F2NO3 — CID 79778503

IUPACpropan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate
SMILESCC(C)OC(=O)c1cc(OCC(F)F)ccc1N
InChIInChI=1S/C12H15F2NO3/c1-7(2)18-12(16)9-5-8(3-4-10(9)15)17-6-11(13)14/h3-5,7,11H,6,15H2,1-2H3
InChIKeyAIFRKSXRVUYWJK-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.48
Rot. Bonds5

About propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate

propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate (PubChem CID 79778503) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate
PubChem CID79778503
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Namepropan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate
SMILESCC(C)OC(=O)c1cc(OCC(F)F)ccc1N
InChIInChI=1S/C12H15F2NO3/c1-7(2)18-12(16)9-5-8(3-4-10(9)15)17-6-11(13)14/h3-5,7,11H,6,15H2,1-2H3
InChIKeyAIFRKSXRVUYWJK-UHFFFAOYSA-N
XLogP2.48
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 5-(2-acetamidoethoxy)-2-aminobenzoate
CID 63998960
ethyl 2-amino-5-(2-propan-2-yloxyethoxy)benzoate
CID 61307579
difluoromethyl 2-amino-5-methylbenzoate
CID 65456591
methyl 2-amino-5-propan-2-yloxybenzoate
CID 13052308
4-(2,2-difluoroethoxy)-2-(difluoromethyl)aniline
CID 155818639
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
1-[2-amino-5-(3-methylbutoxy)phenyl]ethanone
CID 104613220
2-amino-5-(2-methylpentoxy)benzamide
CID 103284498
ethyl 2-amino-5-(3-methylbutoxy)benzoate
CID 61307572
propan-2-yl 5-amino-2-fluoropyridine-4-carboxylate
CID 133057091
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062
propan-2-yl 3-amino-2,6-difluorobenzoate
CID 79772995

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate?
The IUPAC name of propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate (CID 79778503) is propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate.
What is the SMILES notation for propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate?
The canonical SMILES for propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate is CC(C)OC(=O)c1cc(OCC(F)F)ccc1N.
What is the InChIKey of propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate?
The InChIKey is AIFRKSXRVUYWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-7(2)18-12(16)9-5-8(3-4-10(9)15)17-6-11(13)14/h3-5,7,11H,6,15H2,1-2H3.
What are the key properties of propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate?
propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate has a molecular weight of 259.25 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate is sourced from PubChem (CID 79778503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).