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

C27H27F16N — CID 87883057

IUPAC1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;N-propylnonan-1-amine
SMILESCCCCCCCCCNCCC.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.C12H27N/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;1-3-5-6-7-8-9-10-12-13-11-4-2/h;13H,3-12H2,1-2H3
InChIKeyVOGHZNCSABAPAO-UHFFFAOYSA-N
MW669.49 g/mol
LogP10.88
Rot. Bonds12

About 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

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 (PubChem CID 87883057) has the molecular formula C27H27F16N and a molecular weight of 669.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;N-propylnonan-1-amine
PubChem CID87883057
Molecular FormulaC27H27F16N
Molecular Weight669.49 g/mol
Exact Mass669.19
IUPAC Name1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;N-propylnonan-1-amine
SMILESCCCCCCCCCNCCC.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.C12H27N/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;1-3-5-6-7-8-9-10-12-13-11-4-2/h;13H,3-12H2,1-2H3
InChIKeyVOGHZNCSABAPAO-UHFFFAOYSA-N
XLogP10.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.49
LogP ≤ 510.88
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'}

Analyze 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 with MolForge

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Related Compounds

N-(fluoromethyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
CID 87883012
N-propylhexadecan-1-amine
CID 18792182
N-propyloctadecan-1-amine;hydrofluoride
CID 88723062
N-propylhexadecan-1-amine;hydroiodide
CID 175532385
N-propyldodecan-1-amine;hydrate
CID 175137397
azane;N-propyltetradecan-1-amine
CID 18792183
N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
CID 87883132
octane;N-octylnonan-1-amine
CID 145152206
N-hexyltridecan-1-amine
CID 87659278
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161
N,N'-diheptylhexane-1,6-diamine
CID 3028571

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCNCCC.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 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?
The InChIKey is VOGHZNCSABAPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15F16.C12H27N/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;1-3-5-6-7-8-9-10-12-13-11-4-2/h;13H,3-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 669.49 g/mol, XLogP of 10.88, 12 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-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;N-propylnonan-1-amine is sourced from PubChem (CID 87883057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).