N-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene

C25H22F17N — CID 87882921

IUPACN-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)NCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H3F11.C11H19F6N/c1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;1-3-5-6-7-8-9(12,13)10(14,15)11(16,17)18-4-2/h1H3;18H,3-8H2,1-2H3
InChIKeyIFAVLKVGHYMUKY-UHFFFAOYSA-N
MW659.42 g/mol
LogP10.22
Rot. Bonds10

About N-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene

N-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene (PubChem CID 87882921) has the molecular formula C25H22F17N and a molecular weight of 659.42 g/mol. Its IUPAC name is N-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound NameN-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene
PubChem CID87882921
Molecular FormulaC25H22F17N
Molecular Weight659.42 g/mol
Exact Mass659.15
IUPAC NameN-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)NCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H3F11.C11H19F6N/c1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;1-3-5-6-7-8-9(12,13)10(14,15)11(16,17)18-4-2/h1H3;18H,3-8H2,1-2H3
InChIKeyIFAVLKVGHYMUKY-UHFFFAOYSA-N
XLogP10.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.42
LogP ≤ 510.22
H-Bond Donors ≤ 51
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene with MolForge

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Related Compounds

1,1,2,2,3,3-hexafluoro-N-(fluoromethyl)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 87992723
ethyl(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)alumanuide
CID 22638085
1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;N-propylnonan-1-amine
CID 87883057
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205
1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;N-(trifluoromethyl)ethanamine
CID 161420682
1,1,1,2,2,3,3-heptafluoroicosane
CID 98452405
1,1,2,2,3,3-hexafluorononyl-(1,1,2,2,2-pentafluoroethyl)-(2,3,4,5,6-pentafluorophenyl)phosphane
CID 22637718
3,3,4,4,5,5,6,6-octafluorotridecane
CID 121404861
1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine
CID 87882927
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene?
The IUPAC name of N-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene (CID 87882921) is N-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for N-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for N-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene is CCCCCCC(F)(F)C(F)(F)C(F)(F)NCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene?
The InChIKey is IFAVLKVGHYMUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3F11.C11H19F6N/c1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;1-3-5-6-7-8-9(12,13)10(14,15)11(16,17)18-4-2/h1H3;18H,3-8H2,1-2H3.
What are the key properties of N-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene?
N-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene has a molecular weight of 659.42 g/mol, XLogP of 10.22, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1,2,2,3,3-hexafluorononan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 87882921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).