N-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine

C7H8F3NO — CID 91615692

IUPACN-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine
SMILESC=NC(=CC(=C)OC)C(F)(F)F
InChIInChI=1S/C7H8F3NO/c1-5(12-3)4-6(11-2)7(8,9)10/h4H,1-2H2,3H3
InChIKeyFKEIMSYIQAMNHK-UHFFFAOYSA-N
MW179.14 g/mol
LogP2.29
Rot. Bonds3

About N-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine

N-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine (PubChem CID 91615692) has the molecular formula C7H8F3NO and a molecular weight of 179.14 g/mol. Its IUPAC name is N-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine.

Molecular Properties

Compound NameN-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine
PubChem CID91615692
Molecular FormulaC7H8F3NO
Molecular Weight179.14 g/mol
Exact Mass179.06
IUPAC NameN-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine
SMILESC=NC(=CC(=C)OC)C(F)(F)F
InChIInChI=1S/C7H8F3NO/c1-5(12-3)4-6(11-2)7(8,9)10/h4H,1-2H2,3H3
InChIKeyFKEIMSYIQAMNHK-UHFFFAOYSA-N
XLogP2.29
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine?
The IUPAC name of N-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine (CID 91615692) is N-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine.
What is the SMILES notation for N-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine?
The canonical SMILES for N-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine is C=NC(=CC(=C)OC)C(F)(F)F.
What is the InChIKey of N-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine?
The InChIKey is FKEIMSYIQAMNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO/c1-5(12-3)4-6(11-2)7(8,9)10/h4H,1-2H2,3H3.
What are the key properties of N-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine?
N-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine has a molecular weight of 179.14 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,1-trifluoro-4-methoxypenta-2,4-dien-2-yl)methanimine is sourced from PubChem (CID 91615692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).