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

C12H12F5NO — CID 602213

IUPAC2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]propan-1-imine
SMILESCC(C)(C)C=NOCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO/c1-12(2,3)5-18-19-4-6-7(13)9(15)11(17)10(16)8(6)14/h5H,4H2,1-3H3
InChIKeyIASKXQHAWNRWMA-UHFFFAOYSA-N
MW281.22 g/mol
LogP3.93
Rot. Bonds3

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

2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]propan-1-imine (PubChem CID 602213) has the molecular formula C12H12F5NO and a molecular weight of 281.22 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]propan-1-imine.

Molecular Properties

Compound Name2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]propan-1-imine
PubChem CID602213
Molecular FormulaC12H12F5NO
Molecular Weight281.22 g/mol
Exact Mass281.08
IUPAC Name2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]propan-1-imine
SMILESCC(C)(C)C=NOCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO/c1-12(2,3)5-18-19-4-6-7(13)9(15)11(17)10(16)8(6)14/h5H,4H2,1-3H3
InChIKeyIASKXQHAWNRWMA-UHFFFAOYSA-N
XLogP3.93
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]propan-1-imine?
The IUPAC name of 2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]propan-1-imine (CID 602213) is 2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]propan-1-imine.
What is the SMILES notation for 2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]propan-1-imine?
The canonical SMILES for 2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]propan-1-imine is CC(C)(C)C=NOCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]propan-1-imine?
The InChIKey is IASKXQHAWNRWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO/c1-12(2,3)5-18-19-4-6-7(13)9(15)11(17)10(16)8(6)14/h5H,4H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]propan-1-imine?
2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]propan-1-imine has a molecular weight of 281.22 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]propan-1-imine is sourced from PubChem (CID 602213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).