2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline

C21H20F9N — CID 141039655

IUPAC2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline
SMILESCCCCCCN(CCC)c1c(F)c(F)c(F)c(F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H20F9N/c1-3-5-6-7-9-31(8-4-2)21-11(14(24)17(27)19(29)20(21)30)10-12(22)15(25)18(28)16(26)13(10)23/h3-9H2,1-2H3
InChIKeyXFOZQJLQDDRYAE-UHFFFAOYSA-N
MW457.38 g/mol
LogP7.40
Rot. Bonds9

About 2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline

2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline (PubChem CID 141039655) has the molecular formula C21H20F9N and a molecular weight of 457.38 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline
PubChem CID141039655
Molecular FormulaC21H20F9N
Molecular Weight457.38 g/mol
Exact Mass457.15
IUPAC Name2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline
SMILESCCCCCCN(CCC)c1c(F)c(F)c(F)c(F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H20F9N/c1-3-5-6-7-9-31(8-4-2)21-11(14(24)17(27)19(29)20(21)30)10-12(22)15(25)18(28)16(26)13(10)23/h3-9H2,1-2H3
InChIKeyXFOZQJLQDDRYAE-UHFFFAOYSA-N
XLogP7.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2,3,4,5-tetrafluoro-N-nonyl-6-(2,3,4,5,6-pentafluorophenyl)aniline
CID 141039561
2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline
CID 175415242
boric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline)
CID 173225240
2-(N-butyl-2,3,4,5,6-pentafluoroanilino)ethanol
CID 61447886
2-(2,3,4,5,6-pentafluoro-N-propylanilino)ethanol
CID 61425430
2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline
CID 22637585
2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
CID 22637765
4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 139814154
4-fluoro-N,N-dioctylaniline
CID 91747748
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorobenzoyl)-N-tetradecylbenzamide
CID 91731924

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline?
The IUPAC name of 2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline (CID 141039655) is 2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline.
What is the SMILES notation for 2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline?
The canonical SMILES for 2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline is CCCCCCN(CCC)c1c(F)c(F)c(F)c(F)c1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline?
The InChIKey is XFOZQJLQDDRYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F9N/c1-3-5-6-7-9-31(8-4-2)21-11(14(24)17(27)19(29)20(21)30)10-12(22)15(25)18(28)16(26)13(10)23/h3-9H2,1-2H3.
What are the key properties of 2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline?
2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline has a molecular weight of 457.38 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline is sourced from PubChem (CID 141039655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).