2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate

C28H31BrF6O4 — CID 158276986

IUPAC2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cc(F)ccc1C1CCC(F)(F)CO1.Fc1ccc(C2CCC(F)(F)CO2)c(Br)c1
InChIInChI=1S/C17H21F3O3.C11H10BrF3O/c1-16(2,3)23-15(21)9-11-8-12(18)4-5-13(11)14-6-7-17(19,20)10-22-14;12-9-5-7(13)1-2-8(9)10-3-4-11(14,15)6-16-10/h4-5,8,14H,6-7,9-10H2,1-3H3;1-2,5,10H,3-4,6H2
InChIKeyGJSNEYLUURPEQE-UHFFFAOYSA-N
MW625.44 g/mol
LogP8.27
Rot. Bonds4

About 2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate

2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate (PubChem CID 158276986) has the molecular formula C28H31BrF6O4 and a molecular weight of 625.44 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate
PubChem CID158276986
Molecular FormulaC28H31BrF6O4
Molecular Weight625.44 g/mol
Exact Mass624.13
IUPAC Name2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cc(F)ccc1C1CCC(F)(F)CO1.Fc1ccc(C2CCC(F)(F)CO2)c(Br)c1
InChIInChI=1S/C17H21F3O3.C11H10BrF3O/c1-16(2,3)23-15(21)9-11-8-12(18)4-5-13(11)14-6-7-17(19,20)10-22-14;12-9-5-7(13)1-2-8(9)10-3-4-11(14,15)6-16-10/h4-5,8,14H,6-7,9-10H2,1-3H3;1-2,5,10H,3-4,6H2
InChIKeyGJSNEYLUURPEQE-UHFFFAOYSA-N
XLogP8.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.44
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(2-bromo-5-fluorophenyl)acetate
CID 176515254
tert-butyl 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]propanoate
CID 146428007
tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate
CID 146486184
tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate
CID 155390184
tert-butyl 4-amino-2-(2-bromo-4-fluorophenyl)piperidine-1-carboxylate
CID 165451030
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate
CID 118560205
2-[5-fluoro-2-(oxan-2-yl)phenyl]acetic acid
CID 146417244
tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate
CID 146417593
tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate
CID 138986267
tert-butyl 2-[5-fluoro-2-(oxan-2-yl)-3-pyridinyl]acetate
CID 146486048
2-(2-bromo-5-fluorophenyl)-1-(4,4-difluorocyclohexyl)ethanol
CID 105088370

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate (CID 158276986) is 2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate is CC(C)(C)OC(=O)Cc1cc(F)ccc1C1CCC(F)(F)CO1.Fc1ccc(C2CCC(F)(F)CO2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate?
The InChIKey is GJSNEYLUURPEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O3.C11H10BrF3O/c1-16(2,3)23-15(21)9-11-8-12(18)4-5-13(11)14-6-7-17(19,20)10-22-14;12-9-5-7(13)1-2-8(9)10-3-4-11(14,15)6-16-10/h4-5,8,14H,6-7,9-10H2,1-3H3;1-2,5,10H,3-4,6H2.
What are the key properties of 2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate?
2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate has a molecular weight of 625.44 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate is sourced from PubChem (CID 158276986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).