ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate

C13H15BrF2O3 — CID 134643956

IUPACethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)F)ccc1CCCBr
InChIInChI=1S/C13H15BrF2O3/c1-2-18-12(17)11-8-10(19-13(15)16)6-5-9(11)4-3-7-14/h5-6,8,13H,2-4,7H2,1H3
InChIKeyYJQCSROLVVWHGD-UHFFFAOYSA-N
MW337.16 g/mol
LogP3.79
Rot. Bonds7

About ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate

ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate (PubChem CID 134643956) has the molecular formula C13H15BrF2O3 and a molecular weight of 337.16 g/mol. Its IUPAC name is ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate
PubChem CID134643956
Molecular FormulaC13H15BrF2O3
Molecular Weight337.16 g/mol
Exact Mass336.02
IUPAC Nameethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)F)ccc1CCCBr
InChIInChI=1S/C13H15BrF2O3/c1-2-18-12(17)11-8-10(19-13(15)16)6-5-9(11)4-3-7-14/h5-6,8,13H,2-4,7H2,1H3
InChIKeyYJQCSROLVVWHGD-UHFFFAOYSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
ethyl 2-(3-bromopropyl)-5-iodobenzoate
CID 134642746
ethyl 2-(3-bromopropyl)-5-nitrobenzoate
CID 134642504
2-bromo-1-(3-bromopropyl)-4-(difluoromethoxy)benzene
CID 134625353
ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate
CID 134641310
5-(difluoromethoxy)-2-(2-hydroxyethyl)benzamide
CID 173469692
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
CID 134644303
ethyl 3-(3-bromopropyl)-4-(difluoromethyl)benzoate
CID 134642080
2-(3-bromopropyl)-4-(difluoromethoxy)-1-iodobenzene
CID 118801940
ethyl 5-(difluoromethoxy)-2-methyl-1-benzofuran-7-carboxylate
CID 150221681
ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
CID 134641844

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate?
The IUPAC name of ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate (CID 134643956) is ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate is CCOC(=O)c1cc(OC(F)F)ccc1CCCBr.
What is the InChIKey of ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate?
The InChIKey is YJQCSROLVVWHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O3/c1-2-18-12(17)11-8-10(19-13(15)16)6-5-9(11)4-3-7-14/h5-6,8,13H,2-4,7H2,1H3.
What are the key properties of ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate?
ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate has a molecular weight of 337.16 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate is sourced from PubChem (CID 134643956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).