2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine

C12H17F11N2O2 — CID 145366153

IUPAC2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine
SMILESCCOCCNC(N)(C(F)(F)F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C12H17F11N2O2/c1-2-26-4-3-25-11(24,12(21,22)23)9(16,17)6-27-5-8(14,15)7(13)10(18,19)20/h7,25H,2-6,24H2,1H3
InChIKeyOFNRYFHCCFTLOE-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.02
Rot. Bonds11

About 2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine

2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine (PubChem CID 145366153) has the molecular formula C12H17F11N2O2 and a molecular weight of 430.26 g/mol. Its IUPAC name is 2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine.

Molecular Properties

Compound Name2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine
PubChem CID145366153
Molecular FormulaC12H17F11N2O2
Molecular Weight430.26 g/mol
Exact Mass430.11
IUPAC Name2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine
SMILESCCOCCNC(N)(C(F)(F)F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C12H17F11N2O2/c1-2-26-4-3-25-11(24,12(21,22)23)9(16,17)6-27-5-8(14,15)7(13)10(18,19)20/h7,25H,2-6,24H2,1H3
InChIKeyOFNRYFHCCFTLOE-UHFFFAOYSA-N
XLogP3.02
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine?
The IUPAC name of 2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine (CID 145366153) is 2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine.
What is the SMILES notation for 2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine?
The canonical SMILES for 2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine is CCOCCNC(N)(C(F)(F)F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine?
The InChIKey is OFNRYFHCCFTLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F11N2O2/c1-2-26-4-3-25-11(24,12(21,22)23)9(16,17)6-27-5-8(14,15)7(13)10(18,19)20/h7,25H,2-6,24H2,1H3.
What are the key properties of 2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine?
2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine has a molecular weight of 430.26 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-(2-ethoxyethyl)-1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butane-2,2-diamine is sourced from PubChem (CID 145366153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).