1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane

C16H16F12 — CID 13076704

IUPAC1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane
SMILESFC(C(F)(F)F)C(F)(F)C12CC3CC(C1)CC(C(F)(F)C(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C16H16F12/c17-9(15(23,24)25)13(19,20)11-2-7-1-8(4-11)5-12(3-7,6-11)14(21,22)10(18)16(26,27)28/h7-10H,1-6H2
InChIKeyZYUIZWAFWUWTEQ-UHFFFAOYSA-N
MW436.28 g/mol
LogP6.64
Rot. Bonds4

About 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane

1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane (PubChem CID 13076704) has the molecular formula C16H16F12 and a molecular weight of 436.28 g/mol. Its IUPAC name is 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane.

Molecular Properties

Compound Name1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane
PubChem CID13076704
Molecular FormulaC16H16F12
Molecular Weight436.28 g/mol
Exact Mass436.11
IUPAC Name1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane
SMILESFC(C(F)(F)F)C(F)(F)C12CC3CC(C1)CC(C(F)(F)C(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C16H16F12/c17-9(15(23,24)25)13(19,20)11-2-7-1-8(4-11)5-12(3-7,6-11)14(21,22)10(18)16(26,27)28/h7-10H,1-6H2
InChIKeyZYUIZWAFWUWTEQ-UHFFFAOYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.28
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane?
The IUPAC name of 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane (CID 13076704) is 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane.
What is the SMILES notation for 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane?
The canonical SMILES for 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane is FC(C(F)(F)F)C(F)(F)C12CC3CC(C1)CC(C(F)(F)C(F)C(F)(F)F)(C3)C2.
What is the InChIKey of 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane?
The InChIKey is ZYUIZWAFWUWTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F12/c17-9(15(23,24)25)13(19,20)11-2-7-1-8(4-11)5-12(3-7,6-11)14(21,22)10(18)16(26,27)28/h7-10H,1-6H2.
What are the key properties of 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane?
1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane has a molecular weight of 436.28 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)adamantane is sourced from PubChem (CID 13076704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).