N,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol)

C30H19F20NO4 — CID 172739670

IUPACN,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol)
SMILESCCN(CC)CC.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/4C6HF5O.C6H15N/c4*7-1-2(8)4(10)6(12)5(11)3(1)9;1-4-7(5-2)6-3/h4*12H;4-6H2,1-3H3
InChIKeyIXRPPORAXYAOIV-UHFFFAOYSA-N
MW837.44 g/mol
LogP9.70
Rot. Bonds3

About N,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol)

N,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol) (PubChem CID 172739670) has the molecular formula C30H19F20NO4 and a molecular weight of 837.44 g/mol. Its IUPAC name is N,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol).

Molecular Properties

Compound NameN,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol)
PubChem CID172739670
Molecular FormulaC30H19F20NO4
Molecular Weight837.44 g/mol
Exact Mass837.10
IUPAC NameN,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol)
SMILESCCN(CC)CC.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/4C6HF5O.C6H15N/c4*7-1-2(8)4(10)6(12)5(11)3(1)9;1-4-7(5-2)6-3/h4*12H;4-6H2,1-3H3
InChIKeyIXRPPORAXYAOIV-UHFFFAOYSA-N
XLogP9.70
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.44
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol)?
The IUPAC name of N,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol) (CID 172739670) is N,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol).
What is the SMILES notation for N,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol)?
The canonical SMILES for N,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol) is CCN(CC)CC.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol)?
The InChIKey is IXRPPORAXYAOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6HF5O.C6H15N/c4*7-1-2(8)4(10)6(12)5(11)3(1)9;1-4-7(5-2)6-3/h4*12H;4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol)?
N,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol) has a molecular weight of 837.44 g/mol, XLogP of 9.70, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;tetrakis(2,3,4,5,6-pentafluorophenol) is sourced from PubChem (CID 172739670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).