1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate

C24H25BrF2O6 — CID 167572674

IUPAC1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(=O)C1.COC(=O)C1CC(O)(c2ccccc2F)C1.Fc1ccccc1Br
InChIInChI=1S/C12H13FO3.C6H4BrF.C6H8O3/c1-16-11(14)8-6-12(15,7-8)9-4-2-3-5-10(9)13;7-5-3-1-2-4-6(5)8;1-9-6(8)4-2-5(7)3-4/h2-5,8,15H,6-7H2,1H3;1-4H;4H,2-3H2,1H3
InChIKeyGCRAIOUOGJJSEV-UHFFFAOYSA-N
MW527.36 g/mol
LogP4.32
Rot. Bonds3

About 1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate

1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate (PubChem CID 167572674) has the molecular formula C24H25BrF2O6 and a molecular weight of 527.36 g/mol. Its IUPAC name is 1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate.

Molecular Properties

Compound Name1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate
PubChem CID167572674
Molecular FormulaC24H25BrF2O6
Molecular Weight527.36 g/mol
Exact Mass526.08
IUPAC Name1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(=O)C1.COC(=O)C1CC(O)(c2ccccc2F)C1.Fc1ccccc1Br
InChIInChI=1S/C12H13FO3.C6H4BrF.C6H8O3/c1-16-11(14)8-6-12(15,7-8)9-4-2-3-5-10(9)13;7-5-3-1-2-4-6(5)8;1-9-6(8)4-2-5(7)3-4/h2-5,8,15H,6-7H2,1H3;1-4H;4H,2-3H2,1H3
InChIKeyGCRAIOUOGJJSEV-UHFFFAOYSA-N
XLogP4.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.36
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate?
The IUPAC name of 1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate (CID 167572674) is 1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate.
What is the SMILES notation for 1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate?
The canonical SMILES for 1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate is COC(=O)C1CC(=O)C1.COC(=O)C1CC(O)(c2ccccc2F)C1.Fc1ccccc1Br.
What is the InChIKey of 1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate?
The InChIKey is GCRAIOUOGJJSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3.C6H4BrF.C6H8O3/c1-16-11(14)8-6-12(15,7-8)9-4-2-3-5-10(9)13;7-5-3-1-2-4-6(5)8;1-9-6(8)4-2-5(7)3-4/h2-5,8,15H,6-7H2,1H3;1-4H;4H,2-3H2,1H3.
What are the key properties of 1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate?
1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate has a molecular weight of 527.36 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluorobenzene;methyl 3-(2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate;methyl 3-oxocyclobutane-1-carboxylate is sourced from PubChem (CID 167572674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).