4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one

C7H9F3O3 — CID 118035923

IUPAC4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one
SMILESCCCCC1(F)OC(=O)OC1(F)F
InChIInChI=1S/C7H9F3O3/c1-2-3-4-6(8)7(9,10)13-5(11)12-6/h2-4H2,1H3
InChIKeyMLINRHRBSSDFSM-UHFFFAOYSA-N
MW198.14 g/mol
LogP2.60
Rot. Bonds3

About 4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one

4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one (PubChem CID 118035923) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is 4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one
PubChem CID118035923
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one
SMILESCCCCC1(F)OC(=O)OC1(F)F
InChIInChI=1S/C7H9F3O3/c1-2-3-4-6(8)7(9,10)13-5(11)12-6/h2-4H2,1H3
InChIKeyMLINRHRBSSDFSM-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-Fluorobutyl)-1,3-dioxolan-2-one
CID 18413651
2,2,4-Trifluoro-5-methyl-4-(2,2,3,3-tetrafluorobutyl)-5-(trifluoromethoxy)-1,3-dioxolane
CID 22088871
(4R,5S)-4,5-diethyl-4,5-difluoro-1,3-dioxolan-2-one
CID 58100389
(4R,5R)-4,5-diethyl-4,5-difluoro-1,3-dioxolan-2-one
CID 58100393
4-Ethyl-4,5,5-trifluoro-1,3-dioxolan-2-one
CID 59128185
(4S,5S)-4,5-diethyl-4,5-difluoro-1,3-dioxolan-2-one
CID 59611846
2,2,4-Trifluoro-5-methyl-4-propyl-5-(trifluoromethoxy)-1,3-dioxolane
CID 60032767
4,5-Diethyl-4,5-difluoro-1,3-dioxolan-2-one
CID 66889699
4-Ethyl-4,5-difluoro-5-methyl-1,3-dioxolan-2-one
CID 66892633
4-(2,2-Difluoropropyl)-1,3-dioxolan-2-one
CID 135193968
4-Butyl-5-fluoro-1,3-dioxolan-2-one
CID 140162734
4-Butyl-4-fluoro-1,3-dioxolan-2-one
CID 140162742

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one?
The IUPAC name of 4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one (CID 118035923) is 4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one.
What is the SMILES notation for 4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one?
The canonical SMILES for 4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one is CCCCC1(F)OC(=O)OC1(F)F.
What is the InChIKey of 4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one?
The InChIKey is MLINRHRBSSDFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3/c1-2-3-4-6(8)7(9,10)13-5(11)12-6/h2-4H2,1H3.
What are the key properties of 4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one?
4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one has a molecular weight of 198.14 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4,5,5-trifluoro-1,3-dioxolan-2-one is sourced from PubChem (CID 118035923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).