[3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate

C18H5F19O4 — CID 23544908

IUPAC[3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(OC(=O)C(=C)C(F)(F)F)(C3(F)F)C2(F)F)C(F)F
InChIInChI=1S/C18H5F19O4/c1-3(5(19)20)6(38)40-11-14(28,29)9(24)13(26,27)10(25,15(11,30)31)17(34,35)12(16(9,32)33,18(11,36)37)41-7(39)4(2)8(21,22)23/h5H,1-2H2
InChIKeyFSSLGQCZEWPEAN-UHFFFAOYSA-N
MW646.20 g/mol
LogP5.76
Rot. Bonds5

About [3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate

[3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 23544908) has the molecular formula C18H5F19O4 and a molecular weight of 646.20 g/mol. Its IUPAC name is [3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID23544908
Molecular FormulaC18H5F19O4
Molecular Weight646.20 g/mol
Exact Mass645.99
IUPAC Name[3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(OC(=O)C(=C)C(F)(F)F)(C3(F)F)C2(F)F)C(F)F
InChIInChI=1S/C18H5F19O4/c1-3(5(19)20)6(38)40-11-14(28,29)9(24)13(26,27)10(25,15(11,30)31)17(34,35)12(16(9,32)33,18(11,36)37)41-7(39)4(2)8(21,22)23/h5H,1-2H2
InChIKeyFSSLGQCZEWPEAN-UHFFFAOYSA-N
XLogP5.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.20
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate (CID 23544908) is [3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(OC(=O)C(=C)C(F)(F)F)(C3(F)F)C2(F)F)C(F)F.
What is the InChIKey of [3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is FSSLGQCZEWPEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H5F19O4/c1-3(5(19)20)6(38)40-11-14(28,29)9(24)13(26,27)10(25,15(11,30)31)17(34,35)12(16(9,32)33,18(11,36)37)41-7(39)4(2)8(21,22)23/h5H,1-2H2.
What are the key properties of [3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
[3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 646.20 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 23544908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).