4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid

C15H14F2O3 — CID 67866106

IUPAC4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCc1ccccc1C1(OC(F)F)C=CC(C(=O)O)C=C1
InChIInChI=1S/C15H14F2O3/c1-10-4-2-3-5-12(10)15(20-14(16)17)8-6-11(7-9-15)13(18)19/h2-9,11,14H,1H3,(H,18,19)
InChIKeyVBYYLZBOAOKBDB-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.26
Rot. Bonds4

About 4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid

4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 67866106) has the molecular formula C15H14F2O3 and a molecular weight of 280.27 g/mol. Its IUPAC name is 4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID67866106
Molecular FormulaC15H14F2O3
Molecular Weight280.27 g/mol
Exact Mass280.09
IUPAC Name4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCc1ccccc1C1(OC(F)F)C=CC(C(=O)O)C=C1
InChIInChI=1S/C15H14F2O3/c1-10-4-2-3-5-12(10)15(20-14(16)17)8-6-11(7-9-15)13(18)19/h2-9,11,14H,1H3,(H,18,19)
InChIKeyVBYYLZBOAOKBDB-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid (CID 67866106) is 4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid is Cc1ccccc1C1(OC(F)F)C=CC(C(=O)O)C=C1.
What is the InChIKey of 4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is VBYYLZBOAOKBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2O3/c1-10-4-2-3-5-12(10)15(20-14(16)17)8-6-11(7-9-15)13(18)19/h2-9,11,14H,1H3,(H,18,19).
What are the key properties of 4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 280.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 67866106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).