2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid

C10H11F3O4 — CID 135217386

IUPAC2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid
SMILESCOC(C(=O)O)C1C=C(OC(F)(F)F)C=CC1
InChIInChI=1S/C10H11F3O4/c1-16-8(9(14)15)6-3-2-4-7(5-6)17-10(11,12)13/h2,4-6,8H,3H2,1H3,(H,14,15)
InChIKeyJGVFYBHEWVEJPO-UHFFFAOYSA-N
MW252.19 g/mol
LogP2.08
Rot. Bonds4

About 2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid

2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid (PubChem CID 135217386) has the molecular formula C10H11F3O4 and a molecular weight of 252.19 g/mol. Its IUPAC name is 2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid
PubChem CID135217386
Molecular FormulaC10H11F3O4
Molecular Weight252.19 g/mol
Exact Mass252.06
IUPAC Name2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid
SMILESCOC(C(=O)O)C1C=C(OC(F)(F)F)C=CC1
InChIInChI=1S/C10H11F3O4/c1-16-8(9(14)15)6-3-2-4-7(5-6)17-10(11,12)13/h2,4-6,8H,3H2,1H3,(H,14,15)
InChIKeyJGVFYBHEWVEJPO-UHFFFAOYSA-N
XLogP2.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid?
The IUPAC name of 2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid (CID 135217386) is 2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid.
What is the SMILES notation for 2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid?
The canonical SMILES for 2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid is COC(C(=O)O)C1C=C(OC(F)(F)F)C=CC1.
What is the InChIKey of 2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid?
The InChIKey is JGVFYBHEWVEJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O4/c1-16-8(9(14)15)6-3-2-4-7(5-6)17-10(11,12)13/h2,4-6,8H,3H2,1H3,(H,14,15).
What are the key properties of 2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid?
2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid has a molecular weight of 252.19 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid is sourced from PubChem (CID 135217386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).