2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate

C17H22F6O3 — CID 89280247

IUPAC2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
SMILESCC(F)(F)C(F)(F)C(F)(F)OCCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22F6O3/c1-14(18,19)16(20,21)17(22,23)26-3-2-25-13(24)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,2-9H2,1H3
InChIKeyHVACAMABVZKRKT-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.65
Rot. Bonds7

About 2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate

2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate (PubChem CID 89280247) has the molecular formula C17H22F6O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate.

Molecular Properties

Compound Name2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
PubChem CID89280247
Molecular FormulaC17H22F6O3
Molecular Weight388.35 g/mol
Exact Mass388.15
IUPAC Name2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
SMILESCC(F)(F)C(F)(F)C(F)(F)OCCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22F6O3/c1-14(18,19)16(20,21)17(22,23)26-3-2-25-13(24)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,2-9H2,1H3
InChIKeyHVACAMABVZKRKT-UHFFFAOYSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
CID 162508356
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
[2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl 4-oxoadamantane-1-carboxylate;[1-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propan-2-yl] adamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-oxoadamantane-1-carboxylate;[2-(4-oxoadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-oxoadamantane-1-carboxylate
CID 159414643
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726
tridecyl adamantane-1-carboxylate
CID 585445
3-fluoropentyl adamantane-1-carboxylate
CID 131973007

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate?
The IUPAC name of 2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate (CID 89280247) is 2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate.
What is the SMILES notation for 2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate?
The canonical SMILES for 2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate is CC(F)(F)C(F)(F)C(F)(F)OCCOC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate?
The InChIKey is HVACAMABVZKRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6O3/c1-14(18,19)16(20,21)17(22,23)26-3-2-25-13(24)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,2-9H2,1H3.
What are the key properties of 2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate?
2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate has a molecular weight of 388.35 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate is sourced from PubChem (CID 89280247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).