2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde

C5H5F3O3 — CID 174515012

IUPAC2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde
SMILESO=CC1(C(F)(F)F)OCCO1
InChIInChI=1S/C5H5F3O3/c6-5(7,8)4(3-9)10-1-2-11-4/h3H,1-2H2
InChIKeySPQAGJIUXJNSKC-UHFFFAOYSA-N
MW170.09 g/mol
LogP0.49
Rot. Bonds1

About 2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde

2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde (PubChem CID 174515012) has the molecular formula C5H5F3O3 and a molecular weight of 170.09 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde.

Molecular Properties

Compound Name2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde
PubChem CID174515012
Molecular FormulaC5H5F3O3
Molecular Weight170.09 g/mol
Exact Mass170.02
IUPAC Name2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde
SMILESO=CC1(C(F)(F)F)OCCO1
InChIInChI=1S/C5H5F3O3/c6-5(7,8)4(3-9)10-1-2-11-4/h3H,1-2H2
InChIKeySPQAGJIUXJNSKC-UHFFFAOYSA-N
XLogP0.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.09
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde?
The IUPAC name of 2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde (CID 174515012) is 2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde.
What is the SMILES notation for 2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde?
The canonical SMILES for 2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde is O=CC1(C(F)(F)F)OCCO1.
What is the InChIKey of 2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde?
The InChIKey is SPQAGJIUXJNSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O3/c6-5(7,8)4(3-9)10-1-2-11-4/h3H,1-2H2.
What are the key properties of 2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde?
2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde has a molecular weight of 170.09 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1,3-dioxolane-2-carbaldehyde is sourced from PubChem (CID 174515012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).