4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid

C13H11BrF3NO2 — CID 79215953

IUPAC4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(Nc2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C13H11BrF3NO2/c14-8-2-4-11(10(6-8)13(15,16)17)18-9-3-1-7(5-9)12(19)20/h1-4,6-7,9,18H,5H2,(H,19,20)
InChIKeySKVLKNKJXHKOLU-UHFFFAOYSA-N
MW350.13 g/mol
LogP3.91
Rot. Bonds3

About 4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid

4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79215953) has the molecular formula C13H11BrF3NO2 and a molecular weight of 350.13 g/mol. Its IUPAC name is 4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79215953
Molecular FormulaC13H11BrF3NO2
Molecular Weight350.13 g/mol
Exact Mass348.99
IUPAC Name4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(Nc2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C13H11BrF3NO2/c14-8-2-4-11(10(6-8)13(15,16)17)18-9-3-1-7(5-9)12(19)20/h1-4,6-7,9,18H,5H2,(H,19,20)
InChIKeySKVLKNKJXHKOLU-UHFFFAOYSA-N
XLogP3.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.13
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 65484778
4-[(4-bromo-2-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79210007
4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline
CID 65484003
4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79216388
N-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103515406
trans-(1S,2S)-2-[4-bromo-2-(trifluoromethyl)anilino]cyclopentan-1-ol
CID 102733137
2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 60885883
4-[[6-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79216609
3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol
CID 112633741
4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209780
2-bromo-N-[4-bromo-2-(trifluoromethyl)phenyl]propanamide
CID 107904014
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea
CID 113225657

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid (CID 79215953) is 4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid is O=C(O)C1C=CC(Nc2ccc(Br)cc2C(F)(F)F)C1.
What is the InChIKey of 4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is SKVLKNKJXHKOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO2/c14-8-2-4-11(10(6-8)13(15,16)17)18-9-3-1-7(5-9)12(19)20/h1-4,6-7,9,18H,5H2,(H,19,20).
What are the key properties of 4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid?
4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 350.13 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79215953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).