tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate

C13H16BrFO3 — CID 66336995

IUPACtert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate
SMILESCC(Oc1ccc(Br)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H16BrFO3/c1-8(12(16)18-13(2,3)4)17-11-6-5-9(14)7-10(11)15/h5-8H,1-4H3
InChIKeyJXCBVSUGWNQBDM-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate

tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate (PubChem CID 66336995) has the molecular formula C13H16BrFO3 and a molecular weight of 319.17 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate
PubChem CID66336995
Molecular FormulaC13H16BrFO3
Molecular Weight319.17 g/mol
Exact Mass318.03
IUPAC Nametert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate
SMILESCC(Oc1ccc(Br)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H16BrFO3/c1-8(12(16)18-13(2,3)4)17-11-6-5-9(14)7-10(11)15/h5-8H,1-4H3
InChIKeyJXCBVSUGWNQBDM-UHFFFAOYSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-bromo-2-fluorophenoxy)propanamide
CID 2522971
2-(4-bromo-2-fluorophenoxy)-1-(4-bromophenyl)propan-1-one
CID 60626928
2-(4-bromo-2-fluorophenoxy)-1-(4-ethylphenyl)propan-1-one
CID 60626925
2-(5-bromo-2-fluorophenoxy)propanamide
CID 115918546
tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate
CID 66339013
(2S)-2-(4-bromo-2-fluorophenoxy)-N-(3-methylphenyl)propanamide
CID 7695759
tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate
CID 81003907
methyl 2-(2,4-difluorophenoxy)propanoate
CID 4507460
methyl (2R)-2-(2,4-difluorophenoxy)propanoate
CID 40645997
tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate
CID 89260379
(2S)-N-(2-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide
CID 8730300
(2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide
CID 2522807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate?
The IUPAC name of tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate (CID 66336995) is tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate.
What is the SMILES notation for tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate?
The canonical SMILES for tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate is CC(Oc1ccc(Br)cc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate?
The InChIKey is JXCBVSUGWNQBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3/c1-8(12(16)18-13(2,3)4)17-11-6-5-9(14)7-10(11)15/h5-8H,1-4H3.
What are the key properties of tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate?
tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate has a molecular weight of 319.17 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate is sourced from PubChem (CID 66336995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).