N-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine

C11H16F3N — CID 123900546

IUPACN-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine
SMILESCCC/C=N/C(C)=CC=C(C)C(F)(F)F
InChIInChI=1S/C11H16F3N/c1-4-5-8-15-10(3)7-6-9(2)11(12,13)14/h6-8H,4-5H2,1-3H3/b9-6?,10-7?,15-8+
InChIKeyGXMJXCNNQJGYNL-PZYIJRHSSA-N
MW219.25 g/mol
LogP4.27
Rot. Bonds4

About N-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine

N-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine (PubChem CID 123900546) has the molecular formula C11H16F3N and a molecular weight of 219.25 g/mol. Its IUPAC name is N-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine.

Molecular Properties

Compound NameN-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine
PubChem CID123900546
Molecular FormulaC11H16F3N
Molecular Weight219.25 g/mol
Exact Mass219.12
IUPAC NameN-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine
SMILESCCC/C=N/C(C)=CC=C(C)C(F)(F)F
InChIInChI=1S/C11H16F3N/c1-4-5-8-15-10(3)7-6-9(2)11(12,13)14/h6-8H,4-5H2,1-3H3/b9-6?,10-7?,15-8+
InChIKeyGXMJXCNNQJGYNL-PZYIJRHSSA-N
XLogP4.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of N-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine?
The IUPAC name of N-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine (CID 123900546) is N-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine.
What is the SMILES notation for N-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine?
The canonical SMILES for N-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine is CCC/C=N/C(C)=CC=C(C)C(F)(F)F.
What is the InChIKey of N-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine?
The InChIKey is GXMJXCNNQJGYNL-PZYIJRHSSA-N. The full InChI is InChI=1S/C11H16F3N/c1-4-5-8-15-10(3)7-6-9(2)11(12,13)14/h6-8H,4-5H2,1-3H3/b9-6?,10-7?,15-8+.
What are the key properties of N-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine?
N-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine has a molecular weight of 219.25 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine is sourced from PubChem (CID 123900546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).