2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate

C13H15BrFNO2 — CID 114157732

IUPAC2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OCCC2CCC2)c(Br)cc1F
InChIInChI=1S/C13H15BrFNO2/c14-10-7-11(15)12(16)6-9(10)13(17)18-5-4-8-2-1-3-8/h6-8H,1-5,16H2
InChIKeyZFEKTLKYSOFTGY-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.52
Rot. Bonds4

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

2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 114157732) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate
PubChem CID114157732
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OCCC2CCC2)c(Br)cc1F
InChIInChI=1S/C13H15BrFNO2/c14-10-7-11(15)12(16)6-9(10)13(17)18-5-4-8-2-1-3-8/h6-8H,1-5,16H2
InChIKeyZFEKTLKYSOFTGY-UHFFFAOYSA-N
XLogP3.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.52
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

cyclobutyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814934
2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 106206963
2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814761
2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814937
3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815800
heptyl 5-amino-2-bromo-4-fluorobenzoate
CID 63447062
2-cyclobutylethyl 5-chloro-2-fluorobenzoate
CID 106206623
2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
CID 106207160
(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
2-(1-methylimidazol-2-yl)ethyl 5-amino-2-bromo-4-fluorobenzoate
CID 114531067
(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815970
5-amino-2-bromo-N-cyclohexyl-N-ethyl-4-fluorobenzamide
CID 62814715

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of 2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate (CID 114157732) is 2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for 2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for 2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate is Nc1cc(C(=O)OCCC2CCC2)c(Br)cc1F.
What is the InChIKey of 2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is ZFEKTLKYSOFTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c14-10-7-11(15)12(16)6-9(10)13(17)18-5-4-8-2-1-3-8/h6-8H,1-5,16H2.
What are the key properties of 2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate?
2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 316.17 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 114157732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).