1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid

C10H11F3O2 — CID 90345288

IUPAC1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C(F)(F)F)C1(C(=O)O)C=CC=CC1
InChIInChI=1S/C10H11F3O2/c1-7(10(11,12)13)9(8(14)15)5-3-2-4-6-9/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyORPUUMHAPUKQME-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.77
Rot. Bonds2

About 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid

1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 90345288) has the molecular formula C10H11F3O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID90345288
Molecular FormulaC10H11F3O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Name1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C(F)(F)F)C1(C(=O)O)C=CC=CC1
InChIInChI=1S/C10H11F3O2/c1-7(10(11,12)13)9(8(14)15)5-3-2-4-6-9/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyORPUUMHAPUKQME-UHFFFAOYSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic 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 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid (CID 90345288) is 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid is CC(C(F)(F)F)C1(C(=O)O)C=CC=CC1.
What is the InChIKey of 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ORPUUMHAPUKQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2/c1-7(10(11,12)13)9(8(14)15)5-3-2-4-6-9/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid?
1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 220.19 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 90345288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).