[2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate

C13H13F3O5 — CID 87274173

IUPAC[2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOc1cc(C(F)(F)F)ccc1C=O
InChIInChI=1S/C13H13F3O5/c1-8(2)21-12(18)20-7-19-11-5-10(13(14,15)16)4-3-9(11)6-17/h3-6,8H,7H2,1-2H3
InChIKeyKVUYBULLEWUNOD-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.42
Rot. Bonds5

About [2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate

[2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate (PubChem CID 87274173) has the molecular formula C13H13F3O5 and a molecular weight of 306.24 g/mol. Its IUPAC name is [2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate.

Molecular Properties

Compound Name[2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate
PubChem CID87274173
Molecular FormulaC13H13F3O5
Molecular Weight306.24 g/mol
Exact Mass306.07
IUPAC Name[2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOc1cc(C(F)(F)F)ccc1C=O
InChIInChI=1S/C13H13F3O5/c1-8(2)21-12(18)20-7-19-11-5-10(13(14,15)16)4-3-9(11)6-17/h3-6,8H,7H2,1-2H3
InChIKeyKVUYBULLEWUNOD-UHFFFAOYSA-N
XLogP3.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate?
The IUPAC name of [2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate (CID 87274173) is [2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate.
What is the SMILES notation for [2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate?
The canonical SMILES for [2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate is CC(C)OC(=O)OCOc1cc(C(F)(F)F)ccc1C=O.
What is the InChIKey of [2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate?
The InChIKey is KVUYBULLEWUNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5/c1-8(2)21-12(18)20-7-19-11-5-10(13(14,15)16)4-3-9(11)6-17/h3-6,8H,7H2,1-2H3.
What are the key properties of [2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate?
[2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate has a molecular weight of 306.24 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate is sourced from PubChem (CID 87274173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).