N-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine

C16H19F16NO2 — CID 15414994

IUPACN-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine
SMILESCCCCN(CCCC)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/C16H19F16NO2/c1-3-5-7-33(8-6-4-2)10(18,19)9(17)34-16(31,32)12(22,14(26,27)28)35-15(29,30)11(20,21)13(23,24)25/h9H,3-8H2,1-2H3
InChIKeyQZGJGJYZHJPWSD-UHFFFAOYSA-N
MW561.30 g/mol
LogP7.42
Rot. Bonds14

About N-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine

N-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine (PubChem CID 15414994) has the molecular formula C16H19F16NO2 and a molecular weight of 561.30 g/mol. Its IUPAC name is N-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine
PubChem CID15414994
Molecular FormulaC16H19F16NO2
Molecular Weight561.30 g/mol
Exact Mass561.12
IUPAC NameN-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine
SMILESCCCCN(CCCC)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/C16H19F16NO2/c1-3-5-7-33(8-6-4-2)10(18,19)9(17)34-16(31,32)12(22,14(26,27)28)35-15(29,30)11(20,21)13(23,24)25/h9H,3-8H2,1-2H3
InChIKeyQZGJGJYZHJPWSD-UHFFFAOYSA-N
XLogP7.42
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.30
LogP ≤ 57.42
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-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine (CID 15414994) is N-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine is CCCCN(CCCC)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-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine?
The InChIKey is QZGJGJYZHJPWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F16NO2/c1-3-5-7-33(8-6-4-2)10(18,19)9(17)34-16(31,32)12(22,14(26,27)28)35-15(29,30)11(20,21)13(23,24)25/h9H,3-8H2,1-2H3.
What are the key properties of N-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine?
N-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine has a molecular weight of 561.30 g/mol, XLogP of 7.42, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]butan-1-amine is sourced from PubChem (CID 15414994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).