2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline

C18H17F14N — CID 22637868

IUPAC2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)N(C)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C18H17F14N/c1-3-4-5-6-7-14(22,23)16(26,27)18(31,32)33(2)10-8-9(19)12(20)11(13(10)21)15(24,25)17(28,29)30/h8H,3-7H2,1-2H3
InChIKeyALWNXBNKUCECAM-UHFFFAOYSA-N
MW513.31 g/mol
LogP8.03
Rot. Bonds10

About 2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline

2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline (PubChem CID 22637868) has the molecular formula C18H17F14N and a molecular weight of 513.31 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline.

Molecular Properties

Compound Name2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline
PubChem CID22637868
Molecular FormulaC18H17F14N
Molecular Weight513.31 g/mol
Exact Mass513.11
IUPAC Name2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)N(C)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C18H17F14N/c1-3-4-5-6-7-14(22,23)16(26,27)18(31,32)33(2)10-8-9(19)12(20)11(13(10)21)15(24,25)17(28,29)30/h8H,3-7H2,1-2H3
InChIKeyALWNXBNKUCECAM-UHFFFAOYSA-N
XLogP8.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.31
LogP ≤ 58.03
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline
CID 22637413
ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide
CID 22637727
2,4,5-trifluoro-N-methyl-N-(2-methylpentyl)-3-(1,1,2,2,2-pentafluoroethyl)aniline
CID 22637791
2,3-difluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-nonylaniline
CID 22637440
1,1,1,2,2,3,3-heptafluoroicosane
CID 98452405
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291
1,1,1,2,2-pentafluorononadecane
CID 98452406

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline?
The IUPAC name of 2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline (CID 22637868) is 2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline.
What is the SMILES notation for 2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline?
The canonical SMILES for 2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline is CCCCCCC(F)(F)C(F)(F)C(F)(F)N(C)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F.
What is the InChIKey of 2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline?
The InChIKey is ALWNXBNKUCECAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F14N/c1-3-4-5-6-7-14(22,23)16(26,27)18(31,32)33(2)10-8-9(19)12(20)11(13(10)21)15(24,25)17(28,29)30/h8H,3-7H2,1-2H3.
What are the key properties of 2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline?
2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline has a molecular weight of 513.31 g/mol, XLogP of 8.03, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline is sourced from PubChem (CID 22637868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).