N,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine

C12F21NO — CID 87307634

IUPACN,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine
SMILESFN(F)C(F)(F)C(F)(F)OC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C12F21NO/c13-1-5(16,17)2(14)7(20,21)3(15,6(1,18)19)10(26,27)4(8(1,22)23,9(2,24)25)35-12(30,31)11(28,29)34(32)33
InChIKeyNBVGAZRXHXMMDY-UHFFFAOYSA-N
MW573.10 g/mol
LogP5.98
Rot. Bonds4

About N,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine

N,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine (PubChem CID 87307634) has the molecular formula C12F21NO and a molecular weight of 573.10 g/mol. Its IUPAC name is N,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine.

Molecular Properties

Compound NameN,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine
PubChem CID87307634
Molecular FormulaC12F21NO
Molecular Weight573.10 g/mol
Exact Mass572.96
IUPAC NameN,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine
SMILESFN(F)C(F)(F)C(F)(F)OC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C12F21NO/c13-1-5(16,17)2(14)7(20,21)3(15,6(1,18)19)10(26,27)4(8(1,22)23,9(2,24)25)35-12(30,31)11(28,29)34(32)33
InChIKeyNBVGAZRXHXMMDY-UHFFFAOYSA-N
XLogP5.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.10
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine?
The IUPAC name of N,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine (CID 87307634) is N,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine.
What is the SMILES notation for N,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine?
The canonical SMILES for N,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine is FN(F)C(F)(F)C(F)(F)OC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F.
What is the InChIKey of N,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine?
The InChIKey is NBVGAZRXHXMMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F21NO/c13-1-5(16,17)2(14)7(20,21)3(15,6(1,18)19)10(26,27)4(8(1,22)23,9(2,24)25)35-12(30,31)11(28,29)34(32)33.
What are the key properties of N,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine?
N,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine has a molecular weight of 573.10 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine is sourced from PubChem (CID 87307634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).