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

C30H27F22N — CID 87882846

IUPAC1,1,2,2,3,3-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
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)NCC(C)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.C15H27F6N/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;1-4-6-7-8-10-13(16,17)14(18,19)15(20,21)22-11-12(3)9-5-2/h;12,22H,4-11H2,1-3H3
InChIKeyGSZQTMSHHBSVSE-UHFFFAOYSA-N
MW819.51 g/mol
LogP12.99
Rot. Bonds14

About 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

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 (PubChem CID 87882846) has the molecular formula C30H27F22N and a molecular weight of 819.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,2,2,3,3-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
PubChem CID87882846
Molecular FormulaC30H27F22N
Molecular Weight819.51 g/mol
Exact Mass819.18
IUPAC Name1,1,2,2,3,3-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
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)NCC(C)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.C15H27F6N/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;1-4-6-7-8-10-13(16,17)14(18,19)15(20,21)22-11-12(3)9-5-2/h;12,22H,4-11H2,1-3H3
InChIKeyGSZQTMSHHBSVSE-UHFFFAOYSA-N
XLogP12.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.51
LogP ≤ 512.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC(F)(F)C(F)(F)C(F)(F)NCC(C)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 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?
The InChIKey is GSZQTMSHHBSVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15F16.C15H27F6N/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;1-4-6-7-8-10-13(16,17)14(18,19)15(20,21)22-11-12(3)9-5-2/h;12,22H,4-11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 819.51 g/mol, XLogP of 12.99, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87882846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).