methyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate

C19H25F3O4 — CID 20534096

IUPACmethyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate
SMILESCOC(=O)C1(CCCCCCCCOc2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C19H25F3O4/c1-24-17(23)18(14-26-18)11-6-4-2-3-5-7-12-25-16-10-8-9-15(13-16)19(20,21)22/h8-10,13H,2-7,11-12,14H2,1H3
InChIKeyQOMAPDMXBBMCHT-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.76
Rot. Bonds11

About methyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate

methyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate (PubChem CID 20534096) has the molecular formula C19H25F3O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate
PubChem CID20534096
Molecular FormulaC19H25F3O4
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Namemethyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate
SMILESCOC(=O)C1(CCCCCCCCOc2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C19H25F3O4/c1-24-17(23)18(14-26-18)11-6-4-2-3-5-7-12-25-16-10-8-9-15(13-16)19(20,21)22/h8-10,13H,2-7,11-12,14H2,1H3
InChIKeyQOMAPDMXBBMCHT-UHFFFAOYSA-N
XLogP4.76
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-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 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate?
The IUPAC name of methyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate (CID 20534096) is methyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate?
The canonical SMILES for methyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate is COC(=O)C1(CCCCCCCCOc2cccc(C(F)(F)F)c2)CO1.
What is the InChIKey of methyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate?
The InChIKey is QOMAPDMXBBMCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O4/c1-24-17(23)18(14-26-18)11-6-4-2-3-5-7-12-25-16-10-8-9-15(13-16)19(20,21)22/h8-10,13H,2-7,11-12,14H2,1H3.
What are the key properties of methyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate?
methyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[3-(trifluoromethyl)phenoxy]octyl]oxirane-2-carboxylate is sourced from PubChem (CID 20534096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).