1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid

C7H7F3O2 — CID 56964044

IUPAC1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CC=CC1
InChIInChI=1S/C7H7F3O2/c8-7(9,10)6(5(11)12)3-1-2-4-6/h1-2H,3-4H2,(H,11,12)
InChIKeyTXUTULIFFMGNRX-UHFFFAOYSA-N
MW180.12 g/mol
LogP1.97
Rot. Bonds1

About 1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid

1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid (PubChem CID 56964044) has the molecular formula C7H7F3O2 and a molecular weight of 180.12 g/mol. Its IUPAC name is 1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid
PubChem CID56964044
Molecular FormulaC7H7F3O2
Molecular Weight180.12 g/mol
Exact Mass180.04
IUPAC Name1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CC=CC1
InChIInChI=1S/C7H7F3O2/c8-7(9,10)6(5(11)12)3-1-2-4-6/h1-2H,3-4H2,(H,11,12)
InChIKeyTXUTULIFFMGNRX-UHFFFAOYSA-N
XLogP1.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 51.97
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 1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid (CID 56964044) is 1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid is O=C(O)C1(C(F)(F)F)CC=CC1.
What is the InChIKey of 1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid?
The InChIKey is TXUTULIFFMGNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2/c8-7(9,10)6(5(11)12)3-1-2-4-6/h1-2H,3-4H2,(H,11,12).
What are the key properties of 1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid?
1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid has a molecular weight of 180.12 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 56964044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).