3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde

C11H13F3O3 — CID 71670472

IUPAC3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde
SMILESCC1(C)CC(C=O)=C1C1(C(F)(F)F)OCCO1
InChIInChI=1S/C11H13F3O3/c1-9(2)5-7(6-15)8(9)10(11(12,13)14)16-3-4-17-10/h6H,3-5H2,1-2H3
InChIKeyKTAHKMSKDLRWDR-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.22
Rot. Bonds2

About 3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde

3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde (PubChem CID 71670472) has the molecular formula C11H13F3O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is 3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde.

Molecular Properties

Compound Name3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde
PubChem CID71670472
Molecular FormulaC11H13F3O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde
SMILESCC1(C)CC(C=O)=C1C1(C(F)(F)F)OCCO1
InChIInChI=1S/C11H13F3O3/c1-9(2)5-7(6-15)8(9)10(11(12,13)14)16-3-4-17-10/h6H,3-5H2,1-2H3
InChIKeyKTAHKMSKDLRWDR-UHFFFAOYSA-N
XLogP2.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.22
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 3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde?
The IUPAC name of 3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde (CID 71670472) is 3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde.
What is the SMILES notation for 3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde?
The canonical SMILES for 3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde is CC1(C)CC(C=O)=C1C1(C(F)(F)F)OCCO1.
What is the InChIKey of 3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde?
The InChIKey is KTAHKMSKDLRWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3/c1-9(2)5-7(6-15)8(9)10(11(12,13)14)16-3-4-17-10/h6H,3-5H2,1-2H3.
What are the key properties of 3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde?
3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde has a molecular weight of 250.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]cyclobutene-1-carbaldehyde is sourced from PubChem (CID 71670472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).