N,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline

C22H19F4NO — CID 14661479

IUPACN,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline
SMILESCCN(CC)c1cccc(Oc2c(F)c(F)c(-c3ccccc3)c(F)c2F)c1
InChIInChI=1S/C22H19F4NO/c1-3-27(4-2)15-11-8-12-16(13-15)28-22-20(25)18(23)17(19(24)21(22)26)14-9-6-5-7-10-14/h5-13H,3-4H2,1-2H3
InChIKeyAOLCKGSCZUKDQC-UHFFFAOYSA-N
MW389.39 g/mol
LogP6.55
Rot. Bonds6

About N,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline

N,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline (PubChem CID 14661479) has the molecular formula C22H19F4NO and a molecular weight of 389.39 g/mol. Its IUPAC name is N,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline.

Molecular Properties

Compound NameN,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline
PubChem CID14661479
Molecular FormulaC22H19F4NO
Molecular Weight389.39 g/mol
Exact Mass389.14
IUPAC NameN,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline
SMILESCCN(CC)c1cccc(Oc2c(F)c(F)c(-c3ccccc3)c(F)c2F)c1
InChIInChI=1S/C22H19F4NO/c1-3-27(4-2)15-11-8-12-16(13-15)28-22-20(25)18(23)17(19(24)21(22)26)14-9-6-5-7-10-14/h5-13H,3-4H2,1-2H3
InChIKeyAOLCKGSCZUKDQC-UHFFFAOYSA-N
XLogP6.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.39
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline?
The IUPAC name of N,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline (CID 14661479) is N,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline.
What is the SMILES notation for N,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline?
The canonical SMILES for N,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline is CCN(CC)c1cccc(Oc2c(F)c(F)c(-c3ccccc3)c(F)c2F)c1.
What is the InChIKey of N,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline?
The InChIKey is AOLCKGSCZUKDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO/c1-3-27(4-2)15-11-8-12-16(13-15)28-22-20(25)18(23)17(19(24)21(22)26)14-9-6-5-7-10-14/h5-13H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline?
N,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline has a molecular weight of 389.39 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(2,3,5,6-tetrafluoro-4-phenylphenoxy)aniline is sourced from PubChem (CID 14661479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).