methyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate

C9H10F2O3 — CID 148698311

IUPACmethyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)C1C(F)=CC=CC1F
InChIInChI=1S/C9H10F2O3/c1-14-9(13)8(12)7-5(10)3-2-4-6(7)11/h2-5,7-8,12H,1H3
InChIKeyNUWCZNJZAXCPEP-UHFFFAOYSA-N
MW204.17 g/mol
LogP0.90
Rot. Bonds2

About methyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate

methyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate (PubChem CID 148698311) has the molecular formula C9H10F2O3 and a molecular weight of 204.17 g/mol. Its IUPAC name is methyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate
PubChem CID148698311
Molecular FormulaC9H10F2O3
Molecular Weight204.17 g/mol
Exact Mass204.06
IUPAC Namemethyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)C1C(F)=CC=CC1F
InChIInChI=1S/C9H10F2O3/c1-14-9(13)8(12)7-5(10)3-2-4-6(7)11/h2-5,7-8,12H,1H3
InChIKeyNUWCZNJZAXCPEP-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate (CID 148698311) is methyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate is COC(=O)C(O)C1C(F)=CC=CC1F.
What is the InChIKey of methyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate?
The InChIKey is NUWCZNJZAXCPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O3/c1-14-9(13)8(12)7-5(10)3-2-4-6(7)11/h2-5,7-8,12H,1H3.
What are the key properties of methyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate?
methyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate has a molecular weight of 204.17 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetate is sourced from PubChem (CID 148698311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).