4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane

C11H16F6O2 — CID 549958

IUPAC4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
SMILESCCCCCCC1COC(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C11H16F6O2/c1-2-3-4-5-6-8-7-18-9(19-8,10(12,13)14)11(15,16)17/h8H,2-7H2,1H3
InChIKeyFRCNNDBLZXIQEZ-UHFFFAOYSA-N
MW294.24 g/mol
LogP4.19
Rot. Bonds5

About 4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane

4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane (PubChem CID 549958) has the molecular formula C11H16F6O2 and a molecular weight of 294.24 g/mol. Its IUPAC name is 4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
PubChem CID549958
Molecular FormulaC11H16F6O2
Molecular Weight294.24 g/mol
Exact Mass294.11
IUPAC Name4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
SMILESCCCCCCC1COC(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C11H16F6O2/c1-2-3-4-5-6-8-7-18-9(19-8,10(12,13)14)11(15,16)17/h8H,2-7H2,1H3
InChIKeyFRCNNDBLZXIQEZ-UHFFFAOYSA-N
XLogP4.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The IUPAC name of 4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane (CID 549958) is 4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane.
What is the SMILES notation for 4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The canonical SMILES for 4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane is CCCCCCC1COC(C(F)(F)F)(C(F)(F)F)O1.
What is the InChIKey of 4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The InChIKey is FRCNNDBLZXIQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6O2/c1-2-3-4-5-6-8-7-18-9(19-8,10(12,13)14)11(15,16)17/h8H,2-7H2,1H3.
What are the key properties of 4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane has a molecular weight of 294.24 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2,2-bis(trifluoromethyl)-1,3-dioxolane is sourced from PubChem (CID 549958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).