2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid

C10H12F2O4 — CID 135217761

IUPAC2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1C=C(OC(F)F)C=CC1
InChIInChI=1S/C10H12F2O4/c1-15-8(9(13)14)6-3-2-4-7(5-6)16-10(11)12/h2,4-6,8,10H,3H2,1H3,(H,13,14)
InChIKeyAUNUEDVNOKHAJP-UHFFFAOYSA-N
MW234.20 g/mol
LogP1.79
Rot. Bonds5

About 2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid

2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid (PubChem CID 135217761) has the molecular formula C10H12F2O4 and a molecular weight of 234.20 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid
PubChem CID135217761
Molecular FormulaC10H12F2O4
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1C=C(OC(F)F)C=CC1
InChIInChI=1S/C10H12F2O4/c1-15-8(9(13)14)6-3-2-4-7(5-6)16-10(11)12/h2,4-6,8,10H,3H2,1H3,(H,13,14)
InChIKeyAUNUEDVNOKHAJP-UHFFFAOYSA-N
XLogP1.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid?
The IUPAC name of 2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid (CID 135217761) is 2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid?
The canonical SMILES for 2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid is COC(C(=O)O)C1C=C(OC(F)F)C=CC1.
What is the InChIKey of 2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid?
The InChIKey is AUNUEDVNOKHAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O4/c1-15-8(9(13)14)6-3-2-4-7(5-6)16-10(11)12/h2,4-6,8,10H,3H2,1H3,(H,13,14).
What are the key properties of 2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid?
2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid has a molecular weight of 234.20 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid is sourced from PubChem (CID 135217761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).