methyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate

C12H12BrFO3 — CID 167505054

IUPACmethyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cc(F)cc(Br)c2)CC(O)C1
InChIInChI=1S/C12H12BrFO3/c1-17-11(16)12(5-10(15)6-12)7-2-8(13)4-9(14)3-7/h2-4,10,15H,5-6H2,1H3
InChIKeyHHSCEWYPWCTGLI-UHFFFAOYSA-N
MW303.13 g/mol
LogP2.15
Rot. Bonds2

About methyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate

methyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate (PubChem CID 167505054) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is methyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate
PubChem CID167505054
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Namemethyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cc(F)cc(Br)c2)CC(O)C1
InChIInChI=1S/C12H12BrFO3/c1-17-11(16)12(5-10(15)6-12)7-2-8(13)4-9(14)3-7/h2-4,10,15H,5-6H2,1H3
InChIKeyHHSCEWYPWCTGLI-UHFFFAOYSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate (CID 167505054) is methyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate is COC(=O)C1(c2cc(F)cc(Br)c2)CC(O)C1.
What is the InChIKey of methyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate?
The InChIKey is HHSCEWYPWCTGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-17-11(16)12(5-10(15)6-12)7-2-8(13)4-9(14)3-7/h2-4,10,15H,5-6H2,1H3.
What are the key properties of methyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate?
methyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate has a molecular weight of 303.13 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-5-fluorophenyl)-3-hydroxycyclobutane-1-carboxylate is sourced from PubChem (CID 167505054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).