1-(3,3,4,4-tetrafluorobutyl)adamantane

C14H20F4 — CID 89236061

IUPAC1-(3,3,4,4-tetrafluorobutyl)adamantane
SMILESFC(F)C(F)(F)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20F4/c15-12(16)14(17,18)2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,1-8H2
InChIKeyWDQSRRZOUWHQSV-UHFFFAOYSA-N
MW264.31 g/mol
LogP4.88
Rot. Bonds4

About 1-(3,3,4,4-tetrafluorobutyl)adamantane

1-(3,3,4,4-tetrafluorobutyl)adamantane (PubChem CID 89236061) has the molecular formula C14H20F4 and a molecular weight of 264.31 g/mol. Its IUPAC name is 1-(3,3,4,4-tetrafluorobutyl)adamantane.

Molecular Properties

Compound Name1-(3,3,4,4-tetrafluorobutyl)adamantane
PubChem CID89236061
Molecular FormulaC14H20F4
Molecular Weight264.31 g/mol
Exact Mass264.15
IUPAC Name1-(3,3,4,4-tetrafluorobutyl)adamantane
SMILESFC(F)C(F)(F)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20F4/c15-12(16)14(17,18)2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,1-8H2
InChIKeyWDQSRRZOUWHQSV-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4-tetrafluorobutyl)adamantane?
The IUPAC name of 1-(3,3,4,4-tetrafluorobutyl)adamantane (CID 89236061) is 1-(3,3,4,4-tetrafluorobutyl)adamantane.
What is the SMILES notation for 1-(3,3,4,4-tetrafluorobutyl)adamantane?
The canonical SMILES for 1-(3,3,4,4-tetrafluorobutyl)adamantane is FC(F)C(F)(F)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(3,3,4,4-tetrafluorobutyl)adamantane?
The InChIKey is WDQSRRZOUWHQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4/c15-12(16)14(17,18)2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,1-8H2.
What are the key properties of 1-(3,3,4,4-tetrafluorobutyl)adamantane?
1-(3,3,4,4-tetrafluorobutyl)adamantane has a molecular weight of 264.31 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4-tetrafluorobutyl)adamantane is sourced from PubChem (CID 89236061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).