cyclobutyl 5-amino-2-bromo-4-fluorobenzoate

C11H11BrFNO2 — CID 62814934

IUPACcyclobutyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OC2CCC2)c(Br)cc1F
InChIInChI=1S/C11H11BrFNO2/c12-8-5-9(13)10(14)4-7(8)11(15)16-6-2-1-3-6/h4-6H,1-3,14H2
InChIKeyRPQCKBFOPWDBEO-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.88
Rot. Bonds2

About cyclobutyl 5-amino-2-bromo-4-fluorobenzoate

cyclobutyl 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 62814934) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is cyclobutyl 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Namecyclobutyl 5-amino-2-bromo-4-fluorobenzoate
PubChem CID62814934
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Namecyclobutyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OC2CCC2)c(Br)cc1F
InChIInChI=1S/C11H11BrFNO2/c12-8-5-9(13)10(14)4-7(8)11(15)16-6-2-1-3-6/h4-6H,1-3,14H2
InChIKeyRPQCKBFOPWDBEO-UHFFFAOYSA-N
XLogP2.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.88
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

2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate
CID 114157732
cyclobutyl 2-amino-4,5-difluorobenzoate
CID 55125527
cyclopentyl 2-amino-5-fluorobenzoate
CID 61278608
cyclopentyl 4-amino-2,6-difluorobenzoate
CID 113348066
cyclopentyl 3-amino-2,5-difluorobenzoate
CID 103897832
cyclobutyl 2-amino-3-bromobenzoate
CID 63113137
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
cyclobutyl 2-bromo-5-sulfanylbenzoate
CID 107018716
2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814761
5-amino-2-bromo-N-cyclooctyl-4-fluorobenzamide
CID 62815067
(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
5-amino-2-bromo-N-cyclohexyl-N-ethyl-4-fluorobenzamide
CID 62814715

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of cyclobutyl 5-amino-2-bromo-4-fluorobenzoate (CID 62814934) is cyclobutyl 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for cyclobutyl 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for cyclobutyl 5-amino-2-bromo-4-fluorobenzoate is Nc1cc(C(=O)OC2CCC2)c(Br)cc1F.
What is the InChIKey of cyclobutyl 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is RPQCKBFOPWDBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c12-8-5-9(13)10(14)4-7(8)11(15)16-6-2-1-3-6/h4-6H,1-3,14H2.
What are the key properties of cyclobutyl 5-amino-2-bromo-4-fluorobenzoate?
cyclobutyl 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 288.12 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 62814934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).