N-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine

C20H28F5NO — CID 602556

IUPACN-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine
SMILESCCCCCCCCCCCCC=NOCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H28F5NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-27-14-15-16(21)18(23)20(25)19(24)17(15)22/h13H,2-12,14H2,1H3
InChIKeyRBTHWMFPSLXCNJ-UHFFFAOYSA-N
MW393.44 g/mol
LogP7.20
Rot. Bonds14

About N-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine

N-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine (PubChem CID 602556) has the molecular formula C20H28F5NO and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine.

Molecular Properties

Compound NameN-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine
PubChem CID602556
Molecular FormulaC20H28F5NO
Molecular Weight393.44 g/mol
Exact Mass393.21
IUPAC NameN-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine
SMILESCCCCCCCCCCCCC=NOCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H28F5NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-27-14-15-16(21)18(23)20(25)19(24)17(15)22/h13H,2-12,14H2,1H3
InChIKeyRBTHWMFPSLXCNJ-UHFFFAOYSA-N
XLogP7.20
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine?
The IUPAC name of N-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine (CID 602556) is N-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine.
What is the SMILES notation for N-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine?
The canonical SMILES for N-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine is CCCCCCCCCCCCC=NOCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine?
The InChIKey is RBTHWMFPSLXCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F5NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-27-14-15-16(21)18(23)20(25)19(24)17(15)22/h13H,2-12,14H2,1H3.
What are the key properties of N-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine?
N-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine has a molecular weight of 393.44 g/mol, XLogP of 7.20, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3,4,5,6-pentafluorophenyl)methoxy]tridecan-1-imine is sourced from PubChem (CID 602556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).