methyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate

C12H11F3O3 — CID 11961835

IUPACmethyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate
SMILESC=CC(OC(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-3-10(18-11(16)17-2)8-4-6-9(7-5-8)12(13,14)15/h3-7,10H,1H2,2H3
InChIKeyWSPPIISLNXRWFQ-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.72
Rot. Bonds3

About methyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate

methyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate (PubChem CID 11961835) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is methyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate.

Molecular Properties

Compound Namemethyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate
PubChem CID11961835
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Namemethyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate
SMILESC=CC(OC(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-3-10(18-11(16)17-2)8-4-6-9(7-5-8)12(13,14)15/h3-7,10H,1H2,2H3
InChIKeyWSPPIISLNXRWFQ-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate?
The IUPAC name of methyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate (CID 11961835) is methyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate.
What is the SMILES notation for methyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate?
The canonical SMILES for methyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate is C=CC(OC(=O)OC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate?
The InChIKey is WSPPIISLNXRWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-3-10(18-11(16)17-2)8-4-6-9(7-5-8)12(13,14)15/h3-7,10H,1H2,2H3.
What are the key properties of methyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate?
methyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate has a molecular weight of 260.21 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate is sourced from PubChem (CID 11961835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).