ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate

C13H13BrF2O4 — CID 134641311

IUPACethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)F)cc(C(=O)CCBr)c1
InChIInChI=1S/C13H13BrF2O4/c1-2-19-12(18)9-5-8(11(17)3-4-14)6-10(7-9)20-13(15)16/h5-7,13H,2-4H2,1H3
InChIKeyBPTUIOUVWDMCER-UHFFFAOYSA-N
MW351.14 g/mol
LogP3.43
Rot. Bonds7

About ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate

ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate (PubChem CID 134641311) has the molecular formula C13H13BrF2O4 and a molecular weight of 351.14 g/mol. Its IUPAC name is ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
PubChem CID134641311
Molecular FormulaC13H13BrF2O4
Molecular Weight351.14 g/mol
Exact Mass350.00
IUPAC Nameethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)F)cc(C(=O)CCBr)c1
InChIInChI=1S/C13H13BrF2O4/c1-2-19-12(18)9-5-8(11(17)3-4-14)6-10(7-9)20-13(15)16/h5-7,13H,2-4H2,1H3
InChIKeyBPTUIOUVWDMCER-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate
CID 134644307
3-bromo-1-[3-(difluoromethoxy)-5-hydroxyphenyl]propan-1-one
CID 134625271
3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one
CID 134625308
ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate
CID 134643049
ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate
CID 134641825
ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate
CID 134642963
2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656662
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate
CID 171017068
ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate
CID 134651625
ethyl 4-(3-bromopropanoyl)-3-(difluoromethyl)benzoate
CID 134643943

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate?
The IUPAC name of ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate (CID 134641311) is ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate.
What is the SMILES notation for ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate?
The canonical SMILES for ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate is CCOC(=O)c1cc(OC(F)F)cc(C(=O)CCBr)c1.
What is the InChIKey of ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate?
The InChIKey is BPTUIOUVWDMCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2O4/c1-2-19-12(18)9-5-8(11(17)3-4-14)6-10(7-9)20-13(15)16/h5-7,13H,2-4H2,1H3.
What are the key properties of ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate?
ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate has a molecular weight of 351.14 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate is sourced from PubChem (CID 134641311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).