cyclopentyl 3-amino-2,5-difluorobenzoate

C12H13F2NO2 — CID 103897832

IUPACcyclopentyl 3-amino-2,5-difluorobenzoate
SMILESNc1cc(F)cc(C(=O)OC2CCCC2)c1F
InChIInChI=1S/C12H13F2NO2/c13-7-5-9(11(14)10(15)6-7)12(16)17-8-3-1-2-4-8/h5-6,8H,1-4,15H2
InChIKeyUSAASDXEUNQLQX-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.65
Rot. Bonds2

About cyclopentyl 3-amino-2,5-difluorobenzoate

cyclopentyl 3-amino-2,5-difluorobenzoate (PubChem CID 103897832) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is cyclopentyl 3-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Namecyclopentyl 3-amino-2,5-difluorobenzoate
PubChem CID103897832
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Namecyclopentyl 3-amino-2,5-difluorobenzoate
SMILESNc1cc(F)cc(C(=O)OC2CCCC2)c1F
InChIInChI=1S/C12H13F2NO2/c13-7-5-9(11(14)10(15)6-7)12(16)17-8-3-1-2-4-8/h5-6,8H,1-4,15H2
InChIKeyUSAASDXEUNQLQX-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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Related Compounds

cyclopentyl 2-amino-5-fluorobenzoate
CID 61278608
cyclopentyl 2,5-difluoro-3-nitrobenzoate
CID 107123591
cyclobutyl 2-amino-4,5-difluorobenzoate
CID 55125527
(4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate
CID 114341474
cyclobutyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814934
cyclohexyl 2-aminobenzoate
CID 24510
cyclopentyl 2-aminobenzoate;hydrochloride
CID 138987389
cyclopentyl 4-amino-2,6-difluorobenzoate
CID 113348066
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
cycloheptyl 2-amino-4,5-dimethoxybenzoate
CID 61301747
cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65398293
cycloheptyl 2-amino-5-iodobenzoate
CID 63541722

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 3-amino-2,5-difluorobenzoate?
The IUPAC name of cyclopentyl 3-amino-2,5-difluorobenzoate (CID 103897832) is cyclopentyl 3-amino-2,5-difluorobenzoate.
What is the SMILES notation for cyclopentyl 3-amino-2,5-difluorobenzoate?
The canonical SMILES for cyclopentyl 3-amino-2,5-difluorobenzoate is Nc1cc(F)cc(C(=O)OC2CCCC2)c1F.
What is the InChIKey of cyclopentyl 3-amino-2,5-difluorobenzoate?
The InChIKey is USAASDXEUNQLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c13-7-5-9(11(14)10(15)6-7)12(16)17-8-3-1-2-4-8/h5-6,8H,1-4,15H2.
What are the key properties of cyclopentyl 3-amino-2,5-difluorobenzoate?
cyclopentyl 3-amino-2,5-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 3-amino-2,5-difluorobenzoate is sourced from PubChem (CID 103897832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).