methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate

C12H12ClF3O2 — CID 134966003

IUPACmethyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H12ClF3O2/c1-7(11(17)18-2)5-8-6-9(12(14,15)16)3-4-10(8)13/h3-4,6-7H,5H2,1-2H3
InChIKeyFXJRUGNWCMTDFJ-UHFFFAOYSA-N
MW280.67 g/mol
LogP3.71
Rot. Bonds3

About methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate

methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate (PubChem CID 134966003) has the molecular formula C12H12ClF3O2 and a molecular weight of 280.67 g/mol. Its IUPAC name is methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate
PubChem CID134966003
Molecular FormulaC12H12ClF3O2
Molecular Weight280.67 g/mol
Exact Mass280.05
IUPAC Namemethyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H12ClF3O2/c1-7(11(17)18-2)5-8-6-9(12(14,15)16)3-4-10(8)13/h3-4,6-7H,5H2,1-2H3
InChIKeyFXJRUGNWCMTDFJ-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate 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-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate (CID 134966003) is methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate is COC(=O)C(C)Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate?
The InChIKey is FXJRUGNWCMTDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O2/c1-7(11(17)18-2)5-8-6-9(12(14,15)16)3-4-10(8)13/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate?
methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate has a molecular weight of 280.67 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 134966003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).