ethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide

C11H17F3N2 — CID 177168209

IUPACethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide
SMILESC=C.C=CC(N/C(=N\C)C(F)(F)F)=C(C)C
InChIInChI=1S/C9H13F3N2.C2H4/c1-5-7(6(2)3)14-8(13-4)9(10,11)12;1-2/h5H,1H2,2-4H3,(H,13,14);1-2H2
InChIKeyLQRKIZYDYRRRDJ-UHFFFAOYSA-N
MW234.26 g/mol
LogP3.45
Rot. Bonds2

About ethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide

ethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide (PubChem CID 177168209) has the molecular formula C11H17F3N2 and a molecular weight of 234.26 g/mol. Its IUPAC name is ethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide.

Molecular Properties

Compound Nameethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide
PubChem CID177168209
Molecular FormulaC11H17F3N2
Molecular Weight234.26 g/mol
Exact Mass234.13
IUPAC Nameethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide
SMILESC=C.C=CC(N/C(=N\C)C(F)(F)F)=C(C)C
InChIInChI=1S/C9H13F3N2.C2H4/c1-5-7(6(2)3)14-8(13-4)9(10,11)12;1-2/h5H,1H2,2-4H3,(H,13,14);1-2H2
InChIKeyLQRKIZYDYRRRDJ-UHFFFAOYSA-N
XLogP3.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(4E)-4-fluoro-2-methylhepta-2,4,6-trien-3-yl]-N'-methylcarbamimidoyl fluoride
CID 153584655
2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide
CID 177168210
N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide
CID 156898302
ethane;N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide
CID 164589415

Frequently Asked Questions

What is the IUPAC name of ethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide?
The IUPAC name of ethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide (CID 177168209) is ethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide.
What is the SMILES notation for ethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide?
The canonical SMILES for ethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide is C=C.C=CC(N/C(=N\C)C(F)(F)F)=C(C)C.
What is the InChIKey of ethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide?
The InChIKey is LQRKIZYDYRRRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2.C2H4/c1-5-7(6(2)3)14-8(13-4)9(10,11)12;1-2/h5H,1H2,2-4H3,(H,13,14);1-2H2.
What are the key properties of ethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide?
ethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide has a molecular weight of 234.26 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2,2,2-trifluoro-N'-methyl-N-(4-methylpenta-1,3-dien-3-yl)ethanimidamide is sourced from PubChem (CID 177168209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).