ethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate

C12H17FO2 — CID 143476645

IUPACethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(F)=CC(C)C1(C)C
InChIInChI=1S/C12H17FO2/c1-5-15-11(14)10-7-9(13)6-8(2)12(10,3)4/h6-8H,5H2,1-4H3
InChIKeyJZADAHCJUSWTIS-UHFFFAOYSA-N
MW212.26 g/mol
LogP3.01
Rot. Bonds2

About ethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate

ethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 143476645) has the molecular formula C12H17FO2 and a molecular weight of 212.26 g/mol. Its IUPAC name is ethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
PubChem CID143476645
Molecular FormulaC12H17FO2
Molecular Weight212.26 g/mol
Exact Mass212.12
IUPAC Nameethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(F)=CC(C)C1(C)C
InChIInChI=1S/C12H17FO2/c1-5-15-11(14)10-7-9(13)6-8(2)12(10,3)4/h6-8H,5H2,1-4H3
InChIKeyJZADAHCJUSWTIS-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate (CID 143476645) is ethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=CC(F)=CC(C)C1(C)C.
What is the InChIKey of ethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is JZADAHCJUSWTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO2/c1-5-15-11(14)10-7-9(13)6-8(2)12(10,3)4/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate?
ethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 212.26 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-5,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 143476645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).