(3-aminocyclobutyl) 4-bromo-2-fluorobenzoate

C11H11BrFNO2 — CID 146236611

IUPAC(3-aminocyclobutyl) 4-bromo-2-fluorobenzoate
SMILESNC1CC(OC(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C11H11BrFNO2/c12-6-1-2-9(10(13)3-6)11(15)16-8-4-7(14)5-8/h1-3,7-8H,4-5,14H2
InChIKeyFLYQHBIKDAKNAT-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.23
Rot. Bonds2

About (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate

(3-aminocyclobutyl) 4-bromo-2-fluorobenzoate (PubChem CID 146236611) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name(3-aminocyclobutyl) 4-bromo-2-fluorobenzoate
PubChem CID146236611
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name(3-aminocyclobutyl) 4-bromo-2-fluorobenzoate
SMILESNC1CC(OC(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C11H11BrFNO2/c12-6-1-2-9(10(13)3-6)11(15)16-8-4-7(14)5-8/h1-3,7-8H,4-5,14H2
InChIKeyFLYQHBIKDAKNAT-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate?
The IUPAC name of (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate (CID 146236611) is (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate.
What is the SMILES notation for (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate?
The canonical SMILES for (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate is NC1CC(OC(=O)c2ccc(Br)cc2F)C1.
What is the InChIKey of (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate?
The InChIKey is FLYQHBIKDAKNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c12-6-1-2-9(10(13)3-6)11(15)16-8-4-7(14)5-8/h1-3,7-8H,4-5,14H2.
What are the key properties of (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate?
(3-aminocyclobutyl) 4-bromo-2-fluorobenzoate has a molecular weight of 288.12 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclobutyl) 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 146236611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).