N-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine

C6H6F3N — CID 123529757

IUPACN-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine
SMILESC=CC(=CN=C)C(F)(F)F
InChIInChI=1S/C6H6F3N/c1-3-5(4-10-2)6(7,8)9/h3-4H,1-2H2
InChIKeyMAYHEAWGKGUTHA-UHFFFAOYSA-N
MW149.11 g/mol
LogP2.32
Rot. Bonds2

About N-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine

N-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine (PubChem CID 123529757) has the molecular formula C6H6F3N and a molecular weight of 149.11 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine
PubChem CID123529757
Molecular FormulaC6H6F3N
Molecular Weight149.11 g/mol
Exact Mass149.05
IUPAC NameN-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine
SMILESC=CC(=CN=C)C(F)(F)F
InChIInChI=1S/C6H6F3N/c1-3-5(4-10-2)6(7,8)9/h3-4H,1-2H2
InChIKeyMAYHEAWGKGUTHA-UHFFFAOYSA-N
XLogP2.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.11
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-2-(difluoromethyl)but-1-enyl]methanimine
CID 137409517
N-[(E)-2-(trifluoromethyl)but-1-enyl]methanimine
CID 137409528
N-[(1E)-2-(difluoromethyl)buta-1,3-dienyl]methanimine
CID 142437263
N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine
CID 142931156
N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]methanimine
CID 144246126
N-[(1Z)-3-fluoro-2-(fluoromethyl)buta-1,3-dienyl]methanimine
CID 153583117
ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine
CID 171630696
N-(2-ethenylbuta-1,3-dienyl)methanimine
CID 143386428

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine?
The IUPAC name of N-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine (CID 123529757) is N-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine?
The canonical SMILES for N-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine is C=CC(=CN=C)C(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine?
The InChIKey is MAYHEAWGKGUTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N/c1-3-5(4-10-2)6(7,8)9/h3-4H,1-2H2.
What are the key properties of N-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine?
N-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine has a molecular weight of 149.11 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)buta-1,3-dienyl]methanimine is sourced from PubChem (CID 123529757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).