(3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate

C13H11F3O3 — CID 143335154

IUPAC(3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCC1=CCC(C(=O)Oc2cc(F)c(F)c(F)c2)OC1
InChIInChI=1S/C13H11F3O3/c1-7-2-3-11(18-6-7)13(17)19-8-4-9(14)12(16)10(15)5-8/h2,4-5,11H,3,6H2,1H3
InChIKeyVCFNMBGXMFVEAQ-UHFFFAOYSA-N
MW272.22 g/mol
LogP2.74
Rot. Bonds2

About (3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate

(3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate (PubChem CID 143335154) has the molecular formula C13H11F3O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate
PubChem CID143335154
Molecular FormulaC13H11F3O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name(3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCC1=CCC(C(=O)Oc2cc(F)c(F)c(F)c2)OC1
InChIInChI=1S/C13H11F3O3/c1-7-2-3-11(18-6-7)13(17)19-8-4-9(14)12(16)10(15)5-8/h2,4-5,11H,3,6H2,1H3
InChIKeyVCFNMBGXMFVEAQ-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of (3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate (CID 143335154) is (3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for (3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate is CC1=CCC(C(=O)Oc2cc(F)c(F)c(F)c2)OC1.
What is the InChIKey of (3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
The InChIKey is VCFNMBGXMFVEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O3/c1-7-2-3-11(18-6-7)13(17)19-8-4-9(14)12(16)10(15)5-8/h2,4-5,11H,3,6H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
(3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate has a molecular weight of 272.22 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 5-methyl-3,6-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 143335154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).