cyclopentyl 4-amino-2,6-difluorobenzoate

C12H13F2NO2 — CID 113348066

IUPACcyclopentyl 4-amino-2,6-difluorobenzoate
SMILESNc1cc(F)c(C(=O)OC2CCCC2)c(F)c1
InChIInChI=1S/C12H13F2NO2/c13-9-5-7(15)6-10(14)11(9)12(16)17-8-3-1-2-4-8/h5-6,8H,1-4,15H2
InChIKeyVYZOSEVBGYJVST-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.65
Rot. Bonds2

About cyclopentyl 4-amino-2,6-difluorobenzoate

cyclopentyl 4-amino-2,6-difluorobenzoate (PubChem CID 113348066) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is cyclopentyl 4-amino-2,6-difluorobenzoate.

Molecular Properties

Compound Namecyclopentyl 4-amino-2,6-difluorobenzoate
PubChem CID113348066
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Namecyclopentyl 4-amino-2,6-difluorobenzoate
SMILESNc1cc(F)c(C(=O)OC2CCCC2)c(F)c1
InChIInChI=1S/C12H13F2NO2/c13-9-5-7(15)6-10(14)11(9)12(16)17-8-3-1-2-4-8/h5-6,8H,1-4,15H2
InChIKeyVYZOSEVBGYJVST-UHFFFAOYSA-N
XLogP2.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.65
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 cyclopentyl 4-amino-2,6-difluorobenzoate?
The IUPAC name of cyclopentyl 4-amino-2,6-difluorobenzoate (CID 113348066) is cyclopentyl 4-amino-2,6-difluorobenzoate.
What is the SMILES notation for cyclopentyl 4-amino-2,6-difluorobenzoate?
The canonical SMILES for cyclopentyl 4-amino-2,6-difluorobenzoate is Nc1cc(F)c(C(=O)OC2CCCC2)c(F)c1.
What is the InChIKey of cyclopentyl 4-amino-2,6-difluorobenzoate?
The InChIKey is VYZOSEVBGYJVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c13-9-5-7(15)6-10(14)11(9)12(16)17-8-3-1-2-4-8/h5-6,8H,1-4,15H2.
What are the key properties of cyclopentyl 4-amino-2,6-difluorobenzoate?
cyclopentyl 4-amino-2,6-difluorobenzoate has a molecular weight of 241.24 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-amino-2,6-difluorobenzoate is sourced from PubChem (CID 113348066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).