ethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate

C12H13BrFNO4 — CID 134100733

IUPACethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate
SMILESCCOC(=O)Nc1cc(OCC(C)=O)c(Br)cc1F
InChIInChI=1S/C12H13BrFNO4/c1-3-18-12(17)15-10-5-11(19-6-7(2)16)8(13)4-9(10)14/h4-5H,3,6H2,1-2H3,(H,15,17)
InChIKeyYOWYUUQAOJPANU-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.12
Rot. Bonds5

About ethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate

ethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate (PubChem CID 134100733) has the molecular formula C12H13BrFNO4 and a molecular weight of 334.14 g/mol. Its IUPAC name is ethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate
PubChem CID134100733
Molecular FormulaC12H13BrFNO4
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Nameethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate
SMILESCCOC(=O)Nc1cc(OCC(C)=O)c(Br)cc1F
InChIInChI=1S/C12H13BrFNO4/c1-3-18-12(17)15-10-5-11(19-6-7(2)16)8(13)4-9(10)14/h4-5H,3,6H2,1-2H3,(H,15,17)
InChIKeyYOWYUUQAOJPANU-UHFFFAOYSA-N
XLogP3.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate?
The IUPAC name of ethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate (CID 134100733) is ethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate?
The canonical SMILES for ethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate is CCOC(=O)Nc1cc(OCC(C)=O)c(Br)cc1F.
What is the InChIKey of ethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate?
The InChIKey is YOWYUUQAOJPANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4/c1-3-18-12(17)15-10-5-11(19-6-7(2)16)8(13)4-9(10)14/h4-5H,3,6H2,1-2H3,(H,15,17).
What are the key properties of ethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate?
ethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate has a molecular weight of 334.14 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate is sourced from PubChem (CID 134100733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).