2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol

C12H6F14O — CID 139988827

IUPAC2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol
SMILESCCC1(O)C2(F)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F
InChIInChI=1S/C12H6F14O/c1-2-3(27)4(13)8(17,18)6(15)10(21,22)5(3,14)11(23,24)7(16,9(4,19)20)12(6,25)26/h27H,2H2,1H3
InChIKeyBFVHQJSENOLQRR-UHFFFAOYSA-N
MW432.15 g/mol
LogP4.18
Rot. Bonds1

About 2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol

2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol (PubChem CID 139988827) has the molecular formula C12H6F14O and a molecular weight of 432.15 g/mol. Its IUPAC name is 2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol.

Molecular Properties

Compound Name2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol
PubChem CID139988827
Molecular FormulaC12H6F14O
Molecular Weight432.15 g/mol
Exact Mass432.02
IUPAC Name2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol
SMILESCCC1(O)C2(F)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F
InChIInChI=1S/C12H6F14O/c1-2-3(27)4(13)8(17,18)6(15)10(21,22)5(3,14)11(23,24)7(16,9(4,19)20)12(6,25)26/h27H,2H2,1H3
InChIKeyBFVHQJSENOLQRR-UHFFFAOYSA-N
XLogP4.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.15
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol?
The IUPAC name of 2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol (CID 139988827) is 2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol.
What is the SMILES notation for 2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol?
The canonical SMILES for 2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol is CCC1(O)C2(F)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F.
What is the InChIKey of 2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol?
The InChIKey is BFVHQJSENOLQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F14O/c1-2-3(27)4(13)8(17,18)6(15)10(21,22)5(3,14)11(23,24)7(16,9(4,19)20)12(6,25)26/h27H,2H2,1H3.
What are the key properties of 2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol?
2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol has a molecular weight of 432.15 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol is sourced from PubChem (CID 139988827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).