1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine

C15H6F13N — CID 161420682

IUPAC1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine
SMILESCCNC(F)(F)F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C12F10.C3H6F3N/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-2-7-3(4,5)6/h;7H,2H2,1H3
InChIKeyVWROOHSXEJSJSG-UHFFFAOYSA-N
MW447.19 g/mol
LogP5.86
Rot. Bonds2

About 1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine

1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine (PubChem CID 161420682) has the molecular formula C15H6F13N and a molecular weight of 447.19 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine
PubChem CID161420682
Molecular FormulaC15H6F13N
Molecular Weight447.19 g/mol
Exact Mass447.03
IUPAC Name1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine
SMILESCCNC(F)(F)F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C12F10.C3H6F3N/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-2-7-3(4,5)6/h;7H,2H2,1H3
InChIKeyVWROOHSXEJSJSG-UHFFFAOYSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.19
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Ethyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)alumanuide
CID 18388703
Ethyl(methyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide
CID 22637828
Fluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide
CID 22638330
Butyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide
CID 22638393
5-ethyl-2-methyl-N-propyloctan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene
CID 87882816
N-(1,1,2,2,2-pentafluoroethyl)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
CID 87882820
N-ethylpropan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene
CID 87882824
N-ethyl-2-methylpentan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene
CID 87882833
N-ethylhexan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene
CID 87882840
N-hexylnonan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene
CID 87882844
1,1,2,2,3,3-hexafluoro-N-(2-methylpentyl)nonan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene
CID 87882846
N-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene
CID 87882863

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine (CID 161420682) is 1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine is CCNC(F)(F)F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine?
The InChIKey is VWROOHSXEJSJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F10.C3H6F3N/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-2-7-3(4,5)6/h;7H,2H2,1H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine?
1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine has a molecular weight of 447.19 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine is sourced from PubChem (CID 161420682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).