ethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate

C13H15BrF2O2 — CID 162575586

IUPACethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1=CC(C)(C)C=C(Br)C=C1
InChIInChI=1S/C13H15BrF2O2/c1-4-18-11(17)13(15,16)9-5-6-10(14)8-12(2,3)7-9/h5-8H,4H2,1-3H3
InChIKeyIHQLRCVWQFIDQL-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.99
Rot. Bonds3

About ethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate

ethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate (PubChem CID 162575586) has the molecular formula C13H15BrF2O2 and a molecular weight of 321.16 g/mol. Its IUPAC name is ethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate
PubChem CID162575586
Molecular FormulaC13H15BrF2O2
Molecular Weight321.16 g/mol
Exact Mass320.02
IUPAC Nameethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1=CC(C)(C)C=C(Br)C=C1
InChIInChI=1S/C13H15BrF2O2/c1-4-18-11(17)13(15,16)9-5-6-10(14)8-12(2,3)7-9/h5-8H,4H2,1-3H3
InChIKeyIHQLRCVWQFIDQL-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate (CID 162575586) is ethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)C1=CC(C)(C)C=C(Br)C=C1.
What is the InChIKey of ethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate?
The InChIKey is IHQLRCVWQFIDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O2/c1-4-18-11(17)13(15,16)9-5-6-10(14)8-12(2,3)7-9/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate?
ethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate has a molecular weight of 321.16 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate is sourced from PubChem (CID 162575586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).