methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate

C16H16BrF3O3 — CID 167505327

IUPACmethyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate
SMILESCOC(=O)CCc1cc(F)cc(C2(C(=O)CBr)CC(F)(F)C2)c1
InChIInChI=1S/C16H16BrF3O3/c1-23-14(22)3-2-10-4-11(6-12(18)5-10)15(13(21)7-17)8-16(19,20)9-15/h4-6H,2-3,7-9H2,1H3
InChIKeyNHSJXIAOBZPWSF-UHFFFAOYSA-N
MW393.20 g/mol
LogP3.56
Rot. Bonds6

About methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate

methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate (PubChem CID 167505327) has the molecular formula C16H16BrF3O3 and a molecular weight of 393.20 g/mol. Its IUPAC name is methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate
PubChem CID167505327
Molecular FormulaC16H16BrF3O3
Molecular Weight393.20 g/mol
Exact Mass392.02
IUPAC Namemethyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate
SMILESCOC(=O)CCc1cc(F)cc(C2(C(=O)CBr)CC(F)(F)C2)c1
InChIInChI=1S/C16H16BrF3O3/c1-23-14(22)3-2-10-4-11(6-12(18)5-10)15(13(21)7-17)8-16(19,20)9-15/h4-6H,2-3,7-9H2,1H3
InChIKeyNHSJXIAOBZPWSF-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate?
The IUPAC name of methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate (CID 167505327) is methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate?
The canonical SMILES for methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate is COC(=O)CCc1cc(F)cc(C2(C(=O)CBr)CC(F)(F)C2)c1.
What is the InChIKey of methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate?
The InChIKey is NHSJXIAOBZPWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3O3/c1-23-14(22)3-2-10-4-11(6-12(18)5-10)15(13(21)7-17)8-16(19,20)9-15/h4-6H,2-3,7-9H2,1H3.
What are the key properties of methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate?
methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate has a molecular weight of 393.20 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]-5-fluorophenyl]propanoate is sourced from PubChem (CID 167505327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).