tert-butyl 2-chloro-4-fluorobenzoate

C11H12ClFO2 — CID 26986096

IUPACtert-butyl 2-chloro-4-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H12ClFO2/c1-11(2,3)15-10(14)8-5-4-7(13)6-9(8)12/h4-6H,1-3H3
InChIKeyXSXTUTSLQCTYJB-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.43
Rot. Bonds1

About tert-butyl 2-chloro-4-fluorobenzoate

tert-butyl 2-chloro-4-fluorobenzoate (PubChem CID 26986096) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-fluorobenzoate
PubChem CID26986096
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Nametert-butyl 2-chloro-4-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H12ClFO2/c1-11(2,3)15-10(14)8-5-4-7(13)6-9(8)12/h4-6H,1-3H3
InChIKeyXSXTUTSLQCTYJB-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-fluorobenzoate?
The IUPAC name of tert-butyl 2-chloro-4-fluorobenzoate (CID 26986096) is tert-butyl 2-chloro-4-fluorobenzoate.
What is the SMILES notation for tert-butyl 2-chloro-4-fluorobenzoate?
The canonical SMILES for tert-butyl 2-chloro-4-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of tert-butyl 2-chloro-4-fluorobenzoate?
The InChIKey is XSXTUTSLQCTYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-11(2,3)15-10(14)8-5-4-7(13)6-9(8)12/h4-6H,1-3H3.
What are the key properties of tert-butyl 2-chloro-4-fluorobenzoate?
tert-butyl 2-chloro-4-fluorobenzoate has a molecular weight of 230.67 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 26986096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).