methyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate

C11H9BrF6O2 — CID 143804840

IUPACmethyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate
SMILESCOC(=O)C(Br)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C11H9BrF6O2/c1-20-9(19)8(12)5-2-6(10(13,14)15)4-7(3-5)11(16,17)18/h2-3,6,8H,4H2,1H3
InChIKeyHYYWVRXESFVVIT-UHFFFAOYSA-N
MW367.08 g/mol
LogP3.92
Rot. Bonds2

About methyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate

methyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate (PubChem CID 143804840) has the molecular formula C11H9BrF6O2 and a molecular weight of 367.08 g/mol. Its IUPAC name is methyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate
PubChem CID143804840
Molecular FormulaC11H9BrF6O2
Molecular Weight367.08 g/mol
Exact Mass365.97
IUPAC Namemethyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate
SMILESCOC(=O)C(Br)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C11H9BrF6O2/c1-20-9(19)8(12)5-2-6(10(13,14)15)4-7(3-5)11(16,17)18/h2-3,6,8H,4H2,1H3
InChIKeyHYYWVRXESFVVIT-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.08
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate?
The IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate (CID 143804840) is methyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate.
What is the SMILES notation for methyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate?
The canonical SMILES for methyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate is COC(=O)C(Br)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1.
What is the InChIKey of methyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate?
The InChIKey is HYYWVRXESFVVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF6O2/c1-20-9(19)8(12)5-2-6(10(13,14)15)4-7(3-5)11(16,17)18/h2-3,6,8H,4H2,1H3.
What are the key properties of methyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate?
methyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate has a molecular weight of 367.08 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate is sourced from PubChem (CID 143804840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).