2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline

C15H14F11N — CID 22638145

IUPAC2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline
SMILESCCCC(C)CN(c1cc(F)c(F)c(C(F)(F)F)c1F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F11N/c1-3-4-7(2)6-27(15(25,26)14(22,23)24)9-5-8(16)11(17)10(12(9)18)13(19,20)21/h5,7H,3-4,6H2,1-2H3
InChIKeyLYPJHXRKUOLNBJ-UHFFFAOYSA-N
MW417.26 g/mol
LogP6.52
Rot. Bonds6

About 2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline

2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline (PubChem CID 22638145) has the molecular formula C15H14F11N and a molecular weight of 417.26 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline
PubChem CID22638145
Molecular FormulaC15H14F11N
Molecular Weight417.26 g/mol
Exact Mass417.10
IUPAC Name2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline
SMILESCCCC(C)CN(c1cc(F)c(F)c(C(F)(F)F)c1F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F11N/c1-3-4-7(2)6-27(15(25,26)14(22,23)24)9-5-8(16)11(17)10(12(9)18)13(19,20)21/h5,7H,3-4,6H2,1-2H3
InChIKeyLYPJHXRKUOLNBJ-UHFFFAOYSA-N
XLogP6.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.26
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-methyl-N-(2-methylpentyl)-3-(1,1,2,2,2-pentafluoroethyl)aniline
CID 22637791
N-ethyl-N-(5-ethyl-2-methyloctyl)-2,3,4,5-tetrafluoroaniline
CID 22638279
N-ethyl-2,5-difluoro-N-(2-methylpentyl)aniline
CID 22638194
2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline
CID 22637413
2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline
CID 22637868
3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
CID 62620644
1-ethyl-2,4,6-trifluoro-3,5-bis(trifluoromethyl)benzene
CID 169121749
1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone
CID 21122127
3-ethyl-2,5-difluoro-4-(trifluoromethyl)aniline
CID 167292102
(2,5-difluorophenyl)-(2-methylpentyl)-(1,1,2,2,2-pentafluoroethyl)phosphanium
CID 23123698
1-(2,4-difluoro-6-propan-2-ylphenyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
CID 170246537
[2,5-difluoro-4-propan-2-yl-3-(trifluoromethyl)phenyl]phosphane
CID 176962658

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline (CID 22638145) is 2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline is CCCC(C)CN(c1cc(F)c(F)c(C(F)(F)F)c1F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline?
The InChIKey is LYPJHXRKUOLNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F11N/c1-3-4-7(2)6-27(15(25,26)14(22,23)24)9-5-8(16)11(17)10(12(9)18)13(19,20)21/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline?
2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline has a molecular weight of 417.26 g/mol, XLogP of 6.52, 6 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-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 22638145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).