(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate

C14H2F18O2 — CID 23544897

IUPAC(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)C(F)(F)F
InChIInChI=1S/C14H2F18O2/c1-2(4(15,16)17)3(33)34-8-12(27,28)5(18)9(21,22)6(19,13(8,29)30)11(25,26)7(20,10(5,23)24)14(8,31)32/h1H2
InChIKeyHJNJYKRAJOCFSF-UHFFFAOYSA-N
MW544.13 g/mol
LogP5.36
Rot. Bonds2

About (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate

(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 23544897) has the molecular formula C14H2F18O2 and a molecular weight of 544.13 g/mol. Its IUPAC name is (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID23544897
Molecular FormulaC14H2F18O2
Molecular Weight544.13 g/mol
Exact Mass543.98
IUPAC Name(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)C(F)(F)F
InChIInChI=1S/C14H2F18O2/c1-2(4(15,16)17)3(33)34-8-12(27,28)5(18)9(21,22)6(19,13(8,29)30)11(25,26)7(20,10(5,23)24)14(8,31)32/h1H2
InChIKeyHJNJYKRAJOCFSF-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.13
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate (CID 23544897) is (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)C(F)(F)F.
What is the InChIKey of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is HJNJYKRAJOCFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2F18O2/c1-2(4(15,16)17)3(33)34-8-12(27,28)5(18)9(21,22)6(19,13(8,29)30)11(25,26)7(20,10(5,23)24)14(8,31)32/h1H2.
What are the key properties of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 544.13 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 23544897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).