tert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate

C20H20Br2F2O2 — CID 159424365

IUPACtert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1cc(Br)ccc1Br
InChIInChI=1S/C20H20Br2F2O2/c1-20(2,3)26-19(25)9-13(17-10-14(21)4-5-18(17)22)6-12-7-15(23)11-16(24)8-12/h4-5,7-8,10-11,13H,6,9H2,1-3H3/t13-/m1/s1
InChIKeyLQDXIZTWYKJCCV-CYBMUJFWSA-N
MW490.18 g/mol
LogP6.55
Rot. Bonds5

About tert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate

tert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate (PubChem CID 159424365) has the molecular formula C20H20Br2F2O2 and a molecular weight of 490.18 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate
PubChem CID159424365
Molecular FormulaC20H20Br2F2O2
Molecular Weight490.18 g/mol
Exact Mass487.98
IUPAC Nametert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1cc(Br)ccc1Br
InChIInChI=1S/C20H20Br2F2O2/c1-20(2,3)26-19(25)9-13(17-10-14(21)4-5-18(17)22)6-12-7-15(23)11-16(24)8-12/h4-5,7-8,10-11,13H,6,9H2,1-3H3/t13-/m1/s1
InChIKeyLQDXIZTWYKJCCV-CYBMUJFWSA-N
XLogP6.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.18
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate?
The IUPAC name of tert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate (CID 159424365) is tert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate.
What is the SMILES notation for tert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate?
The canonical SMILES for tert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate is CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1cc(Br)ccc1Br.
What is the InChIKey of tert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate?
The InChIKey is LQDXIZTWYKJCCV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20Br2F2O2/c1-20(2,3)26-19(25)9-13(17-10-14(21)4-5-18(17)22)6-12-7-15(23)11-16(24)8-12/h4-5,7-8,10-11,13H,6,9H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate?
tert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate has a molecular weight of 490.18 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2,5-dibromophenyl)-4-(3,5-difluorophenyl)butanoate is sourced from PubChem (CID 159424365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).