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

C16H17BrF2O3 — CID 167505403

IUPACmethyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C2(C(=O)CBr)CC(F)(F)C2)c1
InChIInChI=1S/C16H17BrF2O3/c1-22-14(21)6-5-11-3-2-4-12(7-11)15(13(20)8-17)9-16(18,19)10-15/h2-4,7H,5-6,8-10H2,1H3
InChIKeyJKSSIOLXDMDPJV-UHFFFAOYSA-N
MW375.21 g/mol
LogP3.42
Rot. Bonds6

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

methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]phenyl]propanoate (PubChem CID 167505403) has the molecular formula C16H17BrF2O3 and a molecular weight of 375.21 g/mol. Its IUPAC name is methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]phenyl]propanoate
PubChem CID167505403
Molecular FormulaC16H17BrF2O3
Molecular Weight375.21 g/mol
Exact Mass374.03
IUPAC Namemethyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C2(C(=O)CBr)CC(F)(F)C2)c1
InChIInChI=1S/C16H17BrF2O3/c1-22-14(21)6-5-11-3-2-4-12(7-11)15(13(20)8-17)9-16(18,19)10-15/h2-4,7H,5-6,8-10H2,1H3
InChIKeyJKSSIOLXDMDPJV-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 53.42
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]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]phenyl]propanoate (CID 167505403) is methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]phenyl]propanoate is COC(=O)CCc1cccc(C2(C(=O)CBr)CC(F)(F)C2)c1.
What is the InChIKey of methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]phenyl]propanoate?
The InChIKey is JKSSIOLXDMDPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2O3/c1-22-14(21)6-5-11-3-2-4-12(7-11)15(13(20)8-17)9-16(18,19)10-15/h2-4,7H,5-6,8-10H2,1H3.
What are the key properties of methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]phenyl]propanoate?
methyl 3-[3-[1-(2-bromoacetyl)-3,3-difluorocyclobutyl]phenyl]propanoate has a molecular weight of 375.21 g/mol, XLogP of 3.42, 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]phenyl]propanoate is sourced from PubChem (CID 167505403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).