5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid

C9H9F3O2 — CID 14172448

IUPAC5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid
SMILESCC1=CCC(C(F)(F)F)=C(C(=O)O)C1
InChIInChI=1S/C9H9F3O2/c1-5-2-3-7(9(10,11)12)6(4-5)8(13)14/h2H,3-4H2,1H3,(H,13,14)
InChIKeyCFNGZKIPEXBVHR-UHFFFAOYSA-N
MW206.16 g/mol
LogP2.67
Rot. Bonds1

About 5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid

5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 14172448) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid
PubChem CID14172448
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid
SMILESCC1=CCC(C(F)(F)F)=C(C(=O)O)C1
InChIInChI=1S/C9H9F3O2/c1-5-2-3-7(9(10,11)12)6(4-5)8(13)14/h2H,3-4H2,1H3,(H,13,14)
InChIKeyCFNGZKIPEXBVHR-UHFFFAOYSA-N
XLogP2.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid (CID 14172448) is 5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid is CC1=CCC(C(F)(F)F)=C(C(=O)O)C1.
What is the InChIKey of 5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is CFNGZKIPEXBVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2/c1-5-2-3-7(9(10,11)12)6(4-5)8(13)14/h2H,3-4H2,1H3,(H,13,14).
What are the key properties of 5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid?
5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 206.16 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 14172448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).