1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane

C14H10F14 — CID 59330502

IUPAC1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane
SMILESCCC12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(CC)(C3(F)F)C2(F)F
InChIInChI=1S/C14H10F14/c1-3-5-9(17,18)6(4-2)12(23,24)7(15,10(5,19)20)14(27,28)8(16,11(5,21)22)13(6,25)26/h3-4H2,1-2H3
InChIKeyNFGPFRFPSPDDPC-UHFFFAOYSA-N
MW444.21 g/mol
LogP6.05
Rot. Bonds2

About 1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane

1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane (PubChem CID 59330502) has the molecular formula C14H10F14 and a molecular weight of 444.21 g/mol. Its IUPAC name is 1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane.

Molecular Properties

Compound Name1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane
PubChem CID59330502
Molecular FormulaC14H10F14
Molecular Weight444.21 g/mol
Exact Mass444.06
IUPAC Name1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane
SMILESCCC12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(CC)(C3(F)F)C2(F)F
InChIInChI=1S/C14H10F14/c1-3-5-9(17,18)6(4-2)12(23,24)7(15,10(5,19)20)14(27,28)8(16,11(5,21)22)13(6,25)26/h3-4H2,1-2H3
InChIKeyNFGPFRFPSPDDPC-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.21
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane?
The IUPAC name of 1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane (CID 59330502) is 1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane.
What is the SMILES notation for 1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane?
The canonical SMILES for 1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane is CCC12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(CC)(C3(F)F)C2(F)F.
What is the InChIKey of 1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane?
The InChIKey is NFGPFRFPSPDDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F14/c1-3-5-9(17,18)6(4-2)12(23,24)7(15,10(5,19)20)14(27,28)8(16,11(5,21)22)13(6,25)26/h3-4H2,1-2H3.
What are the key properties of 1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane?
1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane has a molecular weight of 444.21 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane is sourced from PubChem (CID 59330502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).