methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate

C12H11F3O2 — CID 68702082

IUPACmethyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate
SMILESCOC(=O)c1ccc(C=CC(F)(F)F)cc1C
InChIInChI=1S/C12H11F3O2/c1-8-7-9(5-6-12(13,14)15)3-4-10(8)11(16)17-2/h3-7H,1-2H3
InChIKeyVWCJKLCFVHRKAS-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.36
Rot. Bonds2

About methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate

methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate (PubChem CID 68702082) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate
PubChem CID68702082
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Namemethyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate
SMILESCOC(=O)c1ccc(C=CC(F)(F)F)cc1C
InChIInChI=1S/C12H11F3O2/c1-8-7-9(5-6-12(13,14)15)3-4-10(8)11(16)17-2/h3-7H,1-2H3
InChIKeyVWCJKLCFVHRKAS-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate?
The IUPAC name of methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate (CID 68702082) is methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate.
What is the SMILES notation for methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate?
The canonical SMILES for methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate is COC(=O)c1ccc(C=CC(F)(F)F)cc1C.
What is the InChIKey of methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate?
The InChIKey is VWCJKLCFVHRKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-8-7-9(5-6-12(13,14)15)3-4-10(8)11(16)17-2/h3-7H,1-2H3.
What are the key properties of methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate?
methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate has a molecular weight of 244.21 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate is sourced from PubChem (CID 68702082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).