5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene

C9H10BrF3O — CID 66625799

IUPAC5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(Br)OC1(C(F)(F)F)C=CC=CC1
InChIInChI=1S/C9H10BrF3O/c1-7(10)14-8(9(11,12)13)5-3-2-4-6-8/h2-5,7H,6H2,1H3
InChIKeyHKAGOQUDDXNDQJ-UHFFFAOYSA-N
MW271.08 g/mol
LogP3.56
Rot. Bonds2

About 5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene

5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 66625799) has the molecular formula C9H10BrF3O and a molecular weight of 271.08 g/mol. Its IUPAC name is 5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID66625799
Molecular FormulaC9H10BrF3O
Molecular Weight271.08 g/mol
Exact Mass269.99
IUPAC Name5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(Br)OC1(C(F)(F)F)C=CC=CC1
InChIInChI=1S/C9H10BrF3O/c1-7(10)14-8(9(11,12)13)5-3-2-4-6-8/h2-5,7H,6H2,1H3
InChIKeyHKAGOQUDDXNDQJ-UHFFFAOYSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.08
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 66625799) is 5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene is CC(Br)OC1(C(F)(F)F)C=CC=CC1.
What is the InChIKey of 5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is HKAGOQUDDXNDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3O/c1-7(10)14-8(9(11,12)13)5-3-2-4-6-8/h2-5,7H,6H2,1H3.
What are the key properties of 5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene?
5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 271.08 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromoethoxy)-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 66625799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).