ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate

C12H14BrF2NO2 — CID 102258948

IUPACethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc(Br)ccc1N(C)C
InChIInChI=1S/C12H14BrF2NO2/c1-4-18-11(17)12(14,15)9-7-8(13)5-6-10(9)16(2)3/h5-7H,4H2,1-3H3
InChIKeyICZZLYYALIXYBD-UHFFFAOYSA-N
MW322.15 g/mol
LogP3.17
Rot. Bonds4

About ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate

ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate (PubChem CID 102258948) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate
PubChem CID102258948
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC Nameethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc(Br)ccc1N(C)C
InChIInChI=1S/C12H14BrF2NO2/c1-4-18-11(17)12(14,15)9-7-8(13)5-6-10(9)16(2)3/h5-7H,4H2,1-3H3
InChIKeyICZZLYYALIXYBD-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate (CID 102258948) is ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1cc(Br)ccc1N(C)C.
What is the InChIKey of ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate?
The InChIKey is ICZZLYYALIXYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c1-4-18-11(17)12(14,15)9-7-8(13)5-6-10(9)16(2)3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate?
ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate has a molecular weight of 322.15 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 102258948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).