1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid

C9H10BrFO2 — CID 174680138

IUPAC1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(CCBr)C=CC=C(F)C1
InChIInChI=1S/C9H10BrFO2/c10-5-4-9(8(12)13)3-1-2-7(11)6-9/h1-3H,4-6H2,(H,12,13)
InChIKeyCWSCWIFBPYIHQF-UHFFFAOYSA-N
MW249.08 g/mol
LogP2.66
Rot. Bonds3

About 1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid

1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 174680138) has the molecular formula C9H10BrFO2 and a molecular weight of 249.08 g/mol. Its IUPAC name is 1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID174680138
Molecular FormulaC9H10BrFO2
Molecular Weight249.08 g/mol
Exact Mass247.98
IUPAC Name1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(CCBr)C=CC=C(F)C1
InChIInChI=1S/C9H10BrFO2/c10-5-4-9(8(12)13)3-1-2-7(11)6-9/h1-3H,4-6H2,(H,12,13)
InChIKeyCWSCWIFBPYIHQF-UHFFFAOYSA-N
XLogP2.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-bromoethyl)-5-fluorocyclohexa-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

Related Compounds

1-(Bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 66982269
1-(Bromomethyl)-3-fluorobenzoate
CID 86658947
6-Bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 145304626
6-Bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 151124282
4-Bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 152514101
6,6-Bis(bromomethyl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 153890553
4-(Bromomethyl)-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 154444888
4-Bromo-2-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 156037563
4-Bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 175524468
4-Bromo-1-tert-butylcyclohexa-2,4-diene-1-carboxylic acid
CID 22925891
6-(Bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 66598546
6-(Bromomethyl)-6-tert-butylcyclohexa-2,4-diene-1-carboxylic acid
CID 66652489

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 174680138) is 1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(CCBr)C=CC=C(F)C1.
What is the InChIKey of 1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is CWSCWIFBPYIHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO2/c10-5-4-9(8(12)13)3-1-2-7(11)6-9/h1-3H,4-6H2,(H,12,13).
What are the key properties of 1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid?
1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 249.08 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 174680138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).