tert-butyl 4-fluorobenzoate

C11H13FO2 — CID 2736444

IUPACtert-butyl 4-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H13FO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKeyZZLARVGXLOCKHG-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.78
Rot. Bonds1

About tert-butyl 4-fluorobenzoate

tert-butyl 4-fluorobenzoate (PubChem CID 2736444) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is tert-butyl 4-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-fluorobenzoate
PubChem CID2736444
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Nametert-butyl 4-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H13FO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKeyZZLARVGXLOCKHG-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl Benzoate
CID 2345
Diethyl Phthalate
CID 6781
Sodium Benzoate
CID 517055
Dimethyl Phthalate
CID 8554
Methyl Benzoate
CID 7150
Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
Di-(2-ethylhexyl) terephthalate
CID 22932
Potassium Benzoate
CID 23661960
Hexyl benzoate
CID 23235
Dimethyl isophthalate
CID 15088
Propyl Benzoate
CID 16846

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluorobenzoate?
The IUPAC name of tert-butyl 4-fluorobenzoate (CID 2736444) is tert-butyl 4-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-fluorobenzoate?
The canonical SMILES for tert-butyl 4-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-fluorobenzoate?
The InChIKey is ZZLARVGXLOCKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3.
What are the key properties of tert-butyl 4-fluorobenzoate?
tert-butyl 4-fluorobenzoate has a molecular weight of 196.22 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluorobenzoate is sourced from PubChem (CID 2736444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).