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

C30H33F16N — CID 87882844

IUPACN-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
SMILESCCCCCCCCCNCCCCCC.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.C15H33N/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;1-3-5-7-9-10-11-13-15-16-14-12-8-6-4-2/h;16H,3-15H2,1-2H3
InChIKeyFDJRBIDPASXJTF-UHFFFAOYSA-N
MW711.57 g/mol
LogP12.05
Rot. Bonds15

About 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

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 (PubChem CID 87882844) has the molecular formula C30H33F16N and a molecular weight of 711.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID87882844
Molecular FormulaC30H33F16N
Molecular Weight711.57 g/mol
Exact Mass711.24
IUPAC NameN-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
SMILESCCCCCCCCCNCCCCCC.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.C15H33N/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;1-3-5-7-9-10-11-13-15-16-14-12-8-6-4-2/h;16H,3-15H2,1-2H3
InChIKeyFDJRBIDPASXJTF-UHFFFAOYSA-N
XLogP12.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.57
LogP ≤ 512.05
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCNCCCCCC.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 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?
The InChIKey is FDJRBIDPASXJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15F16.C15H33N/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;1-3-5-7-9-10-11-13-15-16-14-12-8-6-4-2/h;16H,3-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 711.57 g/mol, XLogP of 12.05, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87882844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).