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

C29H31F16N — CID 87882816

IUPAC5-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
SMILESCCCNCC(C)CCC(CC)CCC.Fc1c(F)c(F)c(-c2c(C(F)(F)F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C15F16.C14H31N/c16-5-2(6(17)10(21)12(23)9(5)20)1-3(13(24,25)15(29,30)31)7(18)11(22)8(19)4(1)14(26,27)28;1-5-8-14(7-3)10-9-13(4)12-15-11-6-2/h;13-15H,5-12H2,1-4H3
InChIKeyJOZNHWQZMDJMHL-UHFFFAOYSA-N
MW697.54 g/mol
LogP11.37
Rot. Bonds12

About 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

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 (PubChem CID 87882816) has the molecular formula C29H31F16N and a molecular weight of 697.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID87882816
Molecular FormulaC29H31F16N
Molecular Weight697.54 g/mol
Exact Mass697.22
IUPAC Name5-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
SMILESCCCNCC(C)CCC(CC)CCC.Fc1c(F)c(F)c(-c2c(C(F)(F)F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C15F16.C14H31N/c16-5-2(6(17)10(21)12(23)9(5)20)1-3(13(24,25)15(29,30)31)7(18)11(22)8(19)4(1)14(26,27)28;1-5-8-14(7-3)10-9-13(4)12-15-11-6-2/h;13-15H,5-12H2,1-4H3
InChIKeyJOZNHWQZMDJMHL-UHFFFAOYSA-N
XLogP11.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.54
LogP ≤ 511.37
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCNCC(C)CCC(CC)CCC.Fc1c(F)c(F)c(-c2c(C(F)(F)F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)F)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is JOZNHWQZMDJMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15F16.C14H31N/c16-5-2(6(17)10(21)12(23)9(5)20)1-3(13(24,25)15(29,30)31)7(18)11(22)8(19)4(1)14(26,27)28;1-5-8-14(7-3)10-9-13(4)12-15-11-6-2/h;13-15H,5-12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 697.54 g/mol, XLogP of 11.37, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87882816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).