tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate

C18H24BrFO3 — CID 146417593

IUPACtert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate
SMILESCC(C)(C)OC(=O)C(Br)c1cc(F)ccc1C1CCC(C)(C)O1
InChIInChI=1S/C18H24BrFO3/c1-17(2,3)23-16(21)15(19)13-10-11(20)6-7-12(13)14-8-9-18(4,5)22-14/h6-7,10,14-15H,8-9H2,1-5H3
InChIKeyAMCIBMWGTIUGHU-UHFFFAOYSA-N
MW387.29 g/mol
LogP5.23
Rot. Bonds3

About tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate

tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate (PubChem CID 146417593) has the molecular formula C18H24BrFO3 and a molecular weight of 387.29 g/mol. Its IUPAC name is tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate
PubChem CID146417593
Molecular FormulaC18H24BrFO3
Molecular Weight387.29 g/mol
Exact Mass386.09
IUPAC Nametert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate
SMILESCC(C)(C)OC(=O)C(Br)c1cc(F)ccc1C1CCC(C)(C)O1
InChIInChI=1S/C18H24BrFO3/c1-17(2,3)23-16(21)15(19)13-10-11(20)6-7-12(13)14-8-9-18(4,5)22-14/h6-7,10,14-15H,8-9H2,1-5H3
InChIKeyAMCIBMWGTIUGHU-UHFFFAOYSA-N
XLogP5.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.29
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate
CID 146428007
tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
CID 163757680
tert-butyl 2-bromo-2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate
CID 146486071
tert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate
CID 177029333
tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate
CID 124634964
tert-butyl (2R)-2-bromo-2-(3,5-difluorophenyl)acetate
CID 124634963
tert-butyl (1R)-1-amino-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530623
tert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate
CID 146417272
2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate
CID 158276986
tert-butyl 1-(2-amino-5-fluorophenyl)cyclopropane-1-carboxylate
CID 177077160
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate
CID 154734196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate?
The IUPAC name of tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate (CID 146417593) is tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate.
What is the SMILES notation for tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate?
The canonical SMILES for tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate is CC(C)(C)OC(=O)C(Br)c1cc(F)ccc1C1CCC(C)(C)O1.
What is the InChIKey of tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate?
The InChIKey is AMCIBMWGTIUGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrFO3/c1-17(2,3)23-16(21)15(19)13-10-11(20)6-7-12(13)14-8-9-18(4,5)22-14/h6-7,10,14-15H,8-9H2,1-5H3.
What are the key properties of tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate?
tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate has a molecular weight of 387.29 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate is sourced from PubChem (CID 146417593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).