methyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate

C10H11BrF2O2 — CID 155426480

IUPACmethyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(Br)=CC(C(F)F)C1C
InChIInChI=1S/C10H11BrF2O2/c1-5-7(9(12)13)3-6(11)4-8(5)10(14)15-2/h3-5,7,9H,1-2H3
InChIKeyUMXUGAVJCCVEDQ-UHFFFAOYSA-N
MW281.10 g/mol
LogP2.90
Rot. Bonds2

About methyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate

methyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 155426480) has the molecular formula C10H11BrF2O2 and a molecular weight of 281.10 g/mol. Its IUPAC name is methyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID155426480
Molecular FormulaC10H11BrF2O2
Molecular Weight281.10 g/mol
Exact Mass279.99
IUPAC Namemethyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(Br)=CC(C(F)F)C1C
InChIInChI=1S/C10H11BrF2O2/c1-5-7(9(12)13)3-6(11)4-8(5)10(14)15-2/h3-5,7,9H,1-2H3
InChIKeyUMXUGAVJCCVEDQ-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate 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 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate (CID 155426480) is methyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC(Br)=CC(C(F)F)C1C.
What is the InChIKey of methyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is UMXUGAVJCCVEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2O2/c1-5-7(9(12)13)3-6(11)4-8(5)10(14)15-2/h3-5,7,9H,1-2H3.
What are the key properties of methyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate?
methyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 281.10 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 155426480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).