ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate

C12H13BrF2O2 — CID 134632659

IUPACethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Br)c(C(F)F)c1
InChIInChI=1S/C12H13BrF2O2/c1-2-17-11(16)6-4-8-3-5-10(13)9(7-8)12(14)15/h3,5,7,12H,2,4,6H2,1H3
InChIKeyLYNHOIYQNRJLHX-UHFFFAOYSA-N
MW307.13 g/mol
LogP3.88
Rot. Bonds5

About ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate

ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate (PubChem CID 134632659) has the molecular formula C12H13BrF2O2 and a molecular weight of 307.13 g/mol. Its IUPAC name is ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate
PubChem CID134632659
Molecular FormulaC12H13BrF2O2
Molecular Weight307.13 g/mol
Exact Mass306.01
IUPAC Nameethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Br)c(C(F)F)c1
InChIInChI=1S/C12H13BrF2O2/c1-2-17-11(16)6-4-8-3-5-10(13)9(7-8)12(14)15/h3,5,7,12H,2,4,6H2,1H3
InChIKeyLYNHOIYQNRJLHX-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid
CID 118803628
2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid
CID 118843149
ethyl 3-[4-bromo-3-(chloromethyl)phenyl]propanoate
CID 131612411
ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate
CID 134632657
(E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 118994479
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-[3-(difluoromethoxy)-4-hydroxyphenyl]propanoate
CID 134632501
ethyl 3-[4-(difluoromethoxy)-3-hydroxyphenyl]propanoate
CID 134632626
ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate
CID 134632500
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
CID 134649746
ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
CID 134632499

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate (CID 134632659) is ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate is CCOC(=O)CCc1ccc(Br)c(C(F)F)c1.
What is the InChIKey of ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate?
The InChIKey is LYNHOIYQNRJLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O2/c1-2-17-11(16)6-4-8-3-5-10(13)9(7-8)12(14)15/h3,5,7,12H,2,4,6H2,1H3.
What are the key properties of ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate?
ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate has a molecular weight of 307.13 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate is sourced from PubChem (CID 134632659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).