propan-2-yl 5-bromo-2-fluorobenzoate

C10H10BrFO2 — CID 60704431

IUPACpropan-2-yl 5-bromo-2-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C10H10BrFO2/c1-6(2)14-10(13)8-5-7(11)3-4-9(8)12/h3-6H,1-2H3
InChIKeyXNBVENDIDDDPAR-UHFFFAOYSA-N
MW261.09 g/mol
LogP3.15
Rot. Bonds2

About propan-2-yl 5-bromo-2-fluorobenzoate

propan-2-yl 5-bromo-2-fluorobenzoate (PubChem CID 60704431) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is propan-2-yl 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 5-bromo-2-fluorobenzoate
PubChem CID60704431
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Namepropan-2-yl 5-bromo-2-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C10H10BrFO2/c1-6(2)14-10(13)8-5-7(11)3-4-9(8)12/h3-6H,1-2H3
InChIKeyXNBVENDIDDDPAR-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze propan-2-yl 5-bromo-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-bromo-2-fluorobenzoate?
The IUPAC name of propan-2-yl 5-bromo-2-fluorobenzoate (CID 60704431) is propan-2-yl 5-bromo-2-fluorobenzoate.
What is the SMILES notation for propan-2-yl 5-bromo-2-fluorobenzoate?
The canonical SMILES for propan-2-yl 5-bromo-2-fluorobenzoate is CC(C)OC(=O)c1cc(Br)ccc1F.
What is the InChIKey of propan-2-yl 5-bromo-2-fluorobenzoate?
The InChIKey is XNBVENDIDDDPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-6(2)14-10(13)8-5-7(11)3-4-9(8)12/h3-6H,1-2H3.
What are the key properties of propan-2-yl 5-bromo-2-fluorobenzoate?
propan-2-yl 5-bromo-2-fluorobenzoate has a molecular weight of 261.09 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 60704431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).