tert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate

C14H17BrF2O2 — CID 126733839

IUPACtert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate
SMILESCC(C)(C)OC(=O)CC(CF)c1cc(Br)ccc1F
InChIInChI=1S/C14H17BrF2O2/c1-14(2,3)19-13(18)6-9(8-16)11-7-10(15)4-5-12(11)17/h4-5,7,9H,6,8H2,1-3H3
InChIKeyNCGWDOBWRGNWHT-UHFFFAOYSA-N
MW335.19 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate

tert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate (PubChem CID 126733839) has the molecular formula C14H17BrF2O2 and a molecular weight of 335.19 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate
PubChem CID126733839
Molecular FormulaC14H17BrF2O2
Molecular Weight335.19 g/mol
Exact Mass334.04
IUPAC Nametert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate
SMILESCC(C)(C)OC(=O)CC(CF)c1cc(Br)ccc1F
InChIInChI=1S/C14H17BrF2O2/c1-14(2,3)19-13(18)6-9(8-16)11-7-10(15)4-5-12(11)17/h4-5,7,9H,6,8H2,1-3H3
InChIKeyNCGWDOBWRGNWHT-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate?
The IUPAC name of tert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate (CID 126733839) is tert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate.
What is the SMILES notation for tert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate?
The canonical SMILES for tert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate is CC(C)(C)OC(=O)CC(CF)c1cc(Br)ccc1F.
What is the InChIKey of tert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate?
The InChIKey is NCGWDOBWRGNWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2O2/c1-14(2,3)19-13(18)6-9(8-16)11-7-10(15)4-5-12(11)17/h4-5,7,9H,6,8H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate?
tert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate has a molecular weight of 335.19 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-2-fluorophenyl)-4-fluorobutanoate is sourced from PubChem (CID 126733839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).