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

C12H12F5NO — CID 602561

IUPACN-[(2,3,4,5,6-pentafluorophenyl)methoxy]pentan-1-imine
SMILESCCCCC=NOCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO/c1-2-3-4-5-18-19-6-7-8(13)10(15)12(17)11(16)9(7)14/h5H,2-4,6H2,1H3
InChIKeyCQVUQQBKUBLHIZ-UHFFFAOYSA-N
MW281.22 g/mol
LogP4.07
Rot. Bonds6

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

N-[(2,3,4,5,6-pentafluorophenyl)methoxy]pentan-1-imine (PubChem CID 602561) has the molecular formula C12H12F5NO and a molecular weight of 281.22 g/mol. Its IUPAC name is N-[(2,3,4,5,6-pentafluorophenyl)methoxy]pentan-1-imine.

Molecular Properties

Compound NameN-[(2,3,4,5,6-pentafluorophenyl)methoxy]pentan-1-imine
PubChem CID602561
Molecular FormulaC12H12F5NO
Molecular Weight281.22 g/mol
Exact Mass281.08
IUPAC NameN-[(2,3,4,5,6-pentafluorophenyl)methoxy]pentan-1-imine
SMILESCCCCC=NOCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO/c1-2-3-4-5-18-19-6-7-8(13)10(15)12(17)11(16)9(7)14/h5H,2-4,6H2,1H3
InChIKeyCQVUQQBKUBLHIZ-UHFFFAOYSA-N
XLogP4.07
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 54.07
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]pentan-1-imine?
The IUPAC name of N-[(2,3,4,5,6-pentafluorophenyl)methoxy]pentan-1-imine (CID 602561) is N-[(2,3,4,5,6-pentafluorophenyl)methoxy]pentan-1-imine.
What is the SMILES notation for N-[(2,3,4,5,6-pentafluorophenyl)methoxy]pentan-1-imine?
The canonical SMILES for N-[(2,3,4,5,6-pentafluorophenyl)methoxy]pentan-1-imine is CCCCC=NOCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[(2,3,4,5,6-pentafluorophenyl)methoxy]pentan-1-imine?
The InChIKey is CQVUQQBKUBLHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO/c1-2-3-4-5-18-19-6-7-8(13)10(15)12(17)11(16)9(7)14/h5H,2-4,6H2,1H3.
What are the key properties of N-[(2,3,4,5,6-pentafluorophenyl)methoxy]pentan-1-imine?
N-[(2,3,4,5,6-pentafluorophenyl)methoxy]pentan-1-imine has a molecular weight of 281.22 g/mol, XLogP of 4.07, 6 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]pentan-1-imine is sourced from PubChem (CID 602561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).