4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one

C7H3F9O3 — CID 112758214

IUPAC4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one
SMILESO=C1OCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C7H3F9O3/c8-4(9,2-1-18-3(17)19-2)5(10,11)6(12,13)7(14,15)16/h2H,1H2
InChIKeyPHNKFQLUMVJFOV-UHFFFAOYSA-N
MW306.08 g/mol
LogP2.99
Rot. Bonds3

About 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one

4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one (PubChem CID 112758214) has the molecular formula C7H3F9O3 and a molecular weight of 306.08 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one
PubChem CID112758214
Molecular FormulaC7H3F9O3
Molecular Weight306.08 g/mol
Exact Mass305.99
IUPAC Name4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one
SMILESO=C1OCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C7H3F9O3/c8-4(9,2-1-18-3(17)19-2)5(10,11)6(12,13)7(14,15)16/h2H,1H2
InChIKeyPHNKFQLUMVJFOV-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.08
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)-1,3-dioxolan-2-one
CID 14008833
4-(2,2,3,3,4,4,5,5,5-Nonafluoropentyl)-1,3-dioxolan-2-one
CID 57645377
4-(Perfluorohexyl)-1,3-dioxolan-2-one
CID 13278452
4-(2,2,3,3,3-Pentafluoropropyl)-1,3-dioxolane-2-one
CID 14008832
4-Fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one
CID 17876709
5-(1,2-Difluoroethyl)-4,4-difluoro-1,3-dioxolan-2-one
CID 23547103
4-Fluoro-4,5-bis(trifluoromethyl)-1,3-dioxolan-2-one
CID 58725743
rel-(4R,5R)-4,5-bis(trifluoromethyl)-1,3-dioxolan-2-one
CID 59128138
(4S,5R)-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one
CID 59435083
(4R,5R)-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one
CID 59435086
4-Ethyl-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one
CID 59435102
4,4-Difluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one
CID 59863818

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one (CID 112758214) is 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one is O=C1OCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one?
The InChIKey is PHNKFQLUMVJFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F9O3/c8-4(9,2-1-18-3(17)19-2)5(10,11)6(12,13)7(14,15)16/h2H,1H2.
What are the key properties of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one?
4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one has a molecular weight of 306.08 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 112758214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).