ethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate

C9H10F2O3 — CID 22079696

IUPACethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(F)C=C(F)C=CC1O
InChIInChI=1S/C9H10F2O3/c1-2-14-8(13)9(11)5-6(10)3-4-7(9)12/h3-5,7,12H,2H2,1H3
InChIKeyNNKYLLAGOAPWTJ-UHFFFAOYSA-N
MW204.17 g/mol
LogP1.04
Rot. Bonds2

About ethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate

ethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 22079696) has the molecular formula C9H10F2O3 and a molecular weight of 204.17 g/mol. Its IUPAC name is ethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate
PubChem CID22079696
Molecular FormulaC9H10F2O3
Molecular Weight204.17 g/mol
Exact Mass204.06
IUPAC Nameethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(F)C=C(F)C=CC1O
InChIInChI=1S/C9H10F2O3/c1-2-14-8(13)9(11)5-6(10)3-4-7(9)12/h3-5,7,12H,2H2,1H3
InChIKeyNNKYLLAGOAPWTJ-UHFFFAOYSA-N
XLogP1.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate (CID 22079696) is ethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1(F)C=C(F)C=CC1O.
What is the InChIKey of ethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is NNKYLLAGOAPWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O3/c1-2-14-8(13)9(11)5-6(10)3-4-7(9)12/h3-5,7,12H,2H2,1H3.
What are the key properties of ethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
ethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 204.17 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 22079696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).