N,N-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine

C12H11F16NO2 — CID 15414993

IUPACN,N-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine
SMILESCCN(CC)C(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F16NO2/c1-3-29(4-2)6(14,15)5(13)30-12(27,28)8(18,10(22,23)24)31-11(25,26)7(16,17)9(19,20)21/h5H,3-4H2,1-2H3
InChIKeyPFQYVMUDQLWOSK-UHFFFAOYSA-N
MW505.19 g/mol
LogP5.86
Rot. Bonds10

About N,N-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine

N,N-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine (PubChem CID 15414993) has the molecular formula C12H11F16NO2 and a molecular weight of 505.19 g/mol. Its IUPAC name is N,N-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine
PubChem CID15414993
Molecular FormulaC12H11F16NO2
Molecular Weight505.19 g/mol
Exact Mass505.05
IUPAC NameN,N-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine
SMILESCCN(CC)C(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F16NO2/c1-3-29(4-2)6(14,15)5(13)30-12(27,28)8(18,10(22,23)24)31-11(25,26)7(16,17)9(19,20)21/h5H,3-4H2,1-2H3
InChIKeyPFQYVMUDQLWOSK-UHFFFAOYSA-N
XLogP5.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.19
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-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-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine?
The IUPAC name of N,N-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine (CID 15414993) is N,N-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine.
What is the SMILES notation for N,N-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine?
The canonical SMILES for N,N-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine is CCN(CC)C(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N,N-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine?
The InChIKey is PFQYVMUDQLWOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F16NO2/c1-3-29(4-2)6(14,15)5(13)30-12(27,28)8(18,10(22,23)24)31-11(25,26)7(16,17)9(19,20)21/h5H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine?
N,N-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine has a molecular weight of 505.19 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanamine is sourced from PubChem (CID 15414993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).