ethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate

C9H12F2O3 — CID 70818188

IUPACethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)CCC(F)(F)C1
InChIInChI=1S/C9H12F2O3/c1-2-14-8(13)6-5-9(10,11)4-3-7(6)12/h12H,2-5H2,1H3
InChIKeyYDAYTGNZSASZHI-UHFFFAOYSA-N
MW206.19 g/mol
LogP2.18
Rot. Bonds2

About ethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate

ethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate (PubChem CID 70818188) has the molecular formula C9H12F2O3 and a molecular weight of 206.19 g/mol. Its IUPAC name is ethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate
PubChem CID70818188
Molecular FormulaC9H12F2O3
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Nameethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)CCC(F)(F)C1
InChIInChI=1S/C9H12F2O3/c1-2-14-8(13)6-5-9(10,11)4-3-7(6)12/h12H,2-5H2,1H3
InChIKeyYDAYTGNZSASZHI-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate?
The IUPAC name of ethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate (CID 70818188) is ethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate is CCOC(=O)C1=C(O)CCC(F)(F)C1.
What is the InChIKey of ethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate?
The InChIKey is YDAYTGNZSASZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O3/c1-2-14-8(13)6-5-9(10,11)4-3-7(6)12/h12H,2-5H2,1H3.
What are the key properties of ethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate?
ethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate has a molecular weight of 206.19 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-difluoro-2-hydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 70818188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).