2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride

C6H9FO3 — CID 88604040

IUPAC2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride
SMILESCC1(C)OCC(C(=O)F)O1
InChIInChI=1S/C6H9FO3/c1-6(2)9-3-4(10-6)5(7)8/h4H,3H2,1-2H3
InChIKeyKQLWZCGSZSYWCI-UHFFFAOYSA-N
MW148.13 g/mol
LogP0.63
Rot. Bonds1

About 2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride

2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride (PubChem CID 88604040) has the molecular formula C6H9FO3 and a molecular weight of 148.13 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride.

Molecular Properties

Compound Name2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride
PubChem CID88604040
Molecular FormulaC6H9FO3
Molecular Weight148.13 g/mol
Exact Mass148.05
IUPAC Name2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride
SMILESCC1(C)OCC(C(=O)F)O1
InChIInChI=1S/C6H9FO3/c1-6(2)9-3-4(10-6)5(7)8/h4H,3H2,1-2H3
InChIKeyKQLWZCGSZSYWCI-UHFFFAOYSA-N
XLogP0.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.13
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl (4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 853166
Methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 853165
(4S)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde
CID 11105390
(R)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 259712
2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde
CID 110702
Ethanone, 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-, (S)-
CID 188603
Methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 539745
(R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanone
CID 11321006
2,3-o-(3-Pentylidene)-D-glyceraldehyde
CID 11789478
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)ethanone
CID 13404274
Ethyl 2-oxo-1,3-dioxolane-4-carboxylate
CID 67124520
3-Fluoropropyl 2-oxo-1,3-dioxolane-4-carboxylate
CID 134599637

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride?
The IUPAC name of 2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride (CID 88604040) is 2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride.
What is the SMILES notation for 2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride?
The canonical SMILES for 2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride is CC1(C)OCC(C(=O)F)O1.
What is the InChIKey of 2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride?
The InChIKey is KQLWZCGSZSYWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO3/c1-6(2)9-3-4(10-6)5(7)8/h4H,3H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride?
2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride has a molecular weight of 148.13 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-dioxolane-4-carbonyl fluoride is sourced from PubChem (CID 88604040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).