[3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate

C19H21F9O2 — CID 87940504

IUPAC[3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(CC(F)(F)F)(CC(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C19H21F9O2/c1-10(19(26,27)28)14(29)30-16(8-17(20,21)22,9-18(23,24)25)15-5-11-2-12(6-15)4-13(3-11)7-15/h11-13H,1-9H2
InChIKeyZSWFSIWNECDQTE-UHFFFAOYSA-N
MW452.36 g/mol
LogP6.51
Rot. Bonds5

About [3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate

[3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 87940504) has the molecular formula C19H21F9O2 and a molecular weight of 452.36 g/mol. Its IUPAC name is [3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID87940504
Molecular FormulaC19H21F9O2
Molecular Weight452.36 g/mol
Exact Mass452.14
IUPAC Name[3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(CC(F)(F)F)(CC(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C19H21F9O2/c1-10(19(26,27)28)14(29)30-16(8-17(20,21)22,9-18(23,24)25)15-5-11-2-12(6-15)4-13(3-11)7-15/h11-13H,1-9H2
InChIKeyZSWFSIWNECDQTE-UHFFFAOYSA-N
XLogP6.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 56.51
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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Related Compounds

[2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 87940851
2-adamantyl 2-(trifluoromethyl)prop-2-enoate
CID 10214718
(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23593430
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
CID 87739419
[3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate
CID 87739568
[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
CID 101166645
ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 143714438
3-(1-adamantyl)pentan-3-yl carboniodidate
CID 89484047
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975618
[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate
CID 137393853
methyl 2-(1-adamantyl)-2,2-dichloroacetate
CID 10401264
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726

Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate (CID 87940504) is [3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(CC(F)(F)F)(CC(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of [3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is ZSWFSIWNECDQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F9O2/c1-10(19(26,27)28)14(29)30-16(8-17(20,21)22,9-18(23,24)25)15-5-11-2-12(6-15)4-13(3-11)7-15/h11-13H,1-9H2.
What are the key properties of [3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate?
[3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 452.36 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 87940504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).