ethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

C11H12BrF3O2 — CID 118474536

IUPACethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C(CBr)C(C(F)(F)F)C1
InChIInChI=1S/C11H12BrF3O2/c1-2-17-10(16)7-3-4-8(6-12)9(5-7)11(13,14)15/h3-4,9H,2,5-6H2,1H3
InChIKeyOJXXGWKZVBYYPT-UHFFFAOYSA-N
MW313.11 g/mol
LogP3.38
Rot. Bonds3

About ethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

ethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 118474536) has the molecular formula C11H12BrF3O2 and a molecular weight of 313.11 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID118474536
Molecular FormulaC11H12BrF3O2
Molecular Weight313.11 g/mol
Exact Mass312.00
IUPAC Nameethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C(CBr)C(C(F)(F)F)C1
InChIInChI=1S/C11H12BrF3O2/c1-2-17-10(16)7-3-4-8(6-12)9(5-7)11(13,14)15/h3-4,9H,2,5-6H2,1H3
InChIKeyOJXXGWKZVBYYPT-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (CID 118474536) is ethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=CC=C(CBr)C(C(F)(F)F)C1.
What is the InChIKey of ethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is OJXXGWKZVBYYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O2/c1-2-17-10(16)7-3-4-8(6-12)9(5-7)11(13,14)15/h3-4,9H,2,5-6H2,1H3.
What are the key properties of ethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
ethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 313.11 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 118474536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).