2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid

C9H9F3O3 — CID 162601487

IUPAC2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid
SMILESO=C(O)CC1=CCC(OC(F)(F)F)C=C1
InChIInChI=1S/C9H9F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-3,7H,4-5H2,(H,13,14)
InChIKeyQJXRKHMHLGOIPP-UHFFFAOYSA-N
MW222.16 g/mol
LogP2.25
Rot. Bonds3

About 2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid

2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid (PubChem CID 162601487) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid
PubChem CID162601487
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Name2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid
SMILESO=C(O)CC1=CCC(OC(F)(F)F)C=C1
InChIInChI=1S/C9H9F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-3,7H,4-5H2,(H,13,14)
InChIKeyQJXRKHMHLGOIPP-UHFFFAOYSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid?
The IUPAC name of 2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid (CID 162601487) is 2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid?
The canonical SMILES for 2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid is O=C(O)CC1=CCC(OC(F)(F)F)C=C1.
What is the InChIKey of 2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid?
The InChIKey is QJXRKHMHLGOIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-3,7H,4-5H2,(H,13,14).
What are the key properties of 2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid?
2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid has a molecular weight of 222.16 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid is sourced from PubChem (CID 162601487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).