cyclobutyl 2-amino-4,5-difluorobenzoate

C11H11F2NO2 — CID 55125527

IUPACcyclobutyl 2-amino-4,5-difluorobenzoate
SMILESNc1cc(F)c(F)cc1C(=O)OC1CCC1
InChIInChI=1S/C11H11F2NO2/c12-8-4-7(10(14)5-9(8)13)11(15)16-6-2-1-3-6/h4-6H,1-3,14H2
InChIKeyIXTYSPXKPYNOBL-UHFFFAOYSA-N
MW227.21 g/mol
LogP2.26
Rot. Bonds2

About cyclobutyl 2-amino-4,5-difluorobenzoate

cyclobutyl 2-amino-4,5-difluorobenzoate (PubChem CID 55125527) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is cyclobutyl 2-amino-4,5-difluorobenzoate.

Molecular Properties

Compound Namecyclobutyl 2-amino-4,5-difluorobenzoate
PubChem CID55125527
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Namecyclobutyl 2-amino-4,5-difluorobenzoate
SMILESNc1cc(F)c(F)cc1C(=O)OC1CCC1
InChIInChI=1S/C11H11F2NO2/c12-8-4-7(10(14)5-9(8)13)11(15)16-6-2-1-3-6/h4-6H,1-3,14H2
InChIKeyIXTYSPXKPYNOBL-UHFFFAOYSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl 2-amino-5-fluorobenzoate
CID 61278608
cyclobutyl 2-amino-4,5-dimethoxybenzoate
CID 62217231
cyclobutyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814934
cycloheptyl 2-amino-4,5-dimethoxybenzoate
CID 61301747
cyclopentyl 3-amino-2,5-difluorobenzoate
CID 103897832
cyclopentyl 4-amino-2,6-difluorobenzoate
CID 113348066
cyclobutyl 3,4-difluorobenzoate
CID 174934695
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
cycloheptyl 2-amino-5-iodobenzoate
CID 63541722
(4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate
CID 114341474
cyclopentyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309816
(1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate
CID 104700293

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-amino-4,5-difluorobenzoate?
The IUPAC name of cyclobutyl 2-amino-4,5-difluorobenzoate (CID 55125527) is cyclobutyl 2-amino-4,5-difluorobenzoate.
What is the SMILES notation for cyclobutyl 2-amino-4,5-difluorobenzoate?
The canonical SMILES for cyclobutyl 2-amino-4,5-difluorobenzoate is Nc1cc(F)c(F)cc1C(=O)OC1CCC1.
What is the InChIKey of cyclobutyl 2-amino-4,5-difluorobenzoate?
The InChIKey is IXTYSPXKPYNOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c12-8-4-7(10(14)5-9(8)13)11(15)16-6-2-1-3-6/h4-6H,1-3,14H2.
What are the key properties of cyclobutyl 2-amino-4,5-difluorobenzoate?
cyclobutyl 2-amino-4,5-difluorobenzoate has a molecular weight of 227.21 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-amino-4,5-difluorobenzoate is sourced from PubChem (CID 55125527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).