2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene

C9H10BrF3O — CID 145107680

IUPAC2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CCCC=C1OCCBr
InChIInChI=1S/C9H10BrF3O/c10-5-6-14-8-4-2-1-3-7(8)9(11,12)13/h3-4H,1-2,5-6H2
InChIKeyNIBBRMQZVNCYEN-UHFFFAOYSA-N
MW271.08 g/mol
LogP3.56
Rot. Bonds3

About 2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene

2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 145107680) has the molecular formula C9H10BrF3O and a molecular weight of 271.08 g/mol. Its IUPAC name is 2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID145107680
Molecular FormulaC9H10BrF3O
Molecular Weight271.08 g/mol
Exact Mass269.99
IUPAC Name2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CCCC=C1OCCBr
InChIInChI=1S/C9H10BrF3O/c10-5-6-14-8-4-2-1-3-7(8)9(11,12)13/h3-4H,1-2,5-6H2
InChIKeyNIBBRMQZVNCYEN-UHFFFAOYSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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 2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 145107680) is 2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=CCCC=C1OCCBr.
What is the InChIKey of 2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is NIBBRMQZVNCYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3O/c10-5-6-14-8-4-2-1-3-7(8)9(11,12)13/h3-4H,1-2,5-6H2.
What are the key properties of 2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene?
2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 271.08 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 145107680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).