N,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline

C20H14F7NO — CID 15808266

IUPACN,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline
SMILESCCN(CC)c1cccc(Oc2c(F)c(F)c3c(F)c(F)c(F)c(F)c3c2F)c1
InChIInChI=1S/C20H14F7NO/c1-3-28(4-2)9-6-5-7-10(8-9)29-20-16(24)12-11(15(23)19(20)27)13(21)17(25)18(26)14(12)22/h5-8H,3-4H2,1-2H3
InChIKeyAEJHODVCPFXHLC-UHFFFAOYSA-N
MW417.32 g/mol
LogP6.45
Rot. Bonds5

About N,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline

N,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline (PubChem CID 15808266) has the molecular formula C20H14F7NO and a molecular weight of 417.32 g/mol. Its IUPAC name is N,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline.

Molecular Properties

Compound NameN,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline
PubChem CID15808266
Molecular FormulaC20H14F7NO
Molecular Weight417.32 g/mol
Exact Mass417.10
IUPAC NameN,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline
SMILESCCN(CC)c1cccc(Oc2c(F)c(F)c3c(F)c(F)c(F)c(F)c3c2F)c1
InChIInChI=1S/C20H14F7NO/c1-3-28(4-2)9-6-5-7-10(8-9)29-20-16(24)12-11(15(23)19(20)27)13(21)17(25)18(26)14(12)22/h5-8H,3-4H2,1-2H3
InChIKeyAEJHODVCPFXHLC-UHFFFAOYSA-N
XLogP6.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline?
The IUPAC name of N,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline (CID 15808266) is N,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline.
What is the SMILES notation for N,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline?
The canonical SMILES for N,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline is CCN(CC)c1cccc(Oc2c(F)c(F)c3c(F)c(F)c(F)c(F)c3c2F)c1.
What is the InChIKey of N,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline?
The InChIKey is AEJHODVCPFXHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F7NO/c1-3-28(4-2)9-6-5-7-10(8-9)29-20-16(24)12-11(15(23)19(20)27)13(21)17(25)18(26)14(12)22/h5-8H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline?
N,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline has a molecular weight of 417.32 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline is sourced from PubChem (CID 15808266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).