2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide

C7H11F3N4 — CID 123619975

IUPAC2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide
SMILES[H]/N=C(N)/C(N)=N/C=CC(C)C(F)(F)F
InChIInChI=1S/C7H11F3N4/c1-4(7(8,9)10)2-3-14-6(13)5(11)12/h2-4H,1H3,(H3,11,12)(H2,13,14)
InChIKeyTUUWQNDWRRVDKT-UHFFFAOYSA-N
MW208.19 g/mol
LogP0.99
Rot. Bonds2

About 2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide

2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide (PubChem CID 123619975) has the molecular formula C7H11F3N4 and a molecular weight of 208.19 g/mol. Its IUPAC name is 2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide.

Molecular Properties

Compound Name2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide
PubChem CID123619975
Molecular FormulaC7H11F3N4
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC Name2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide
SMILES[H]/N=C(N)/C(N)=N/C=CC(C)C(F)(F)F
InChIInChI=1S/C7H11F3N4/c1-4(7(8,9)10)2-3-14-6(13)5(11)12/h2-4H,1H3,(H3,11,12)(H2,13,14)
InChIKeyTUUWQNDWRRVDKT-UHFFFAOYSA-N
XLogP0.99
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide
CID 88917947
N'-[(Z)-4,4,4-trifluoro-3-methylbut-1-enyl]ethanimidamide
CID 162561600

Frequently Asked Questions

What is the IUPAC name of 2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide?
The IUPAC name of 2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide (CID 123619975) is 2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide.
What is the SMILES notation for 2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide?
The canonical SMILES for 2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide is [H]/N=C(N)/C(N)=N/C=CC(C)C(F)(F)F.
What is the InChIKey of 2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide?
The InChIKey is TUUWQNDWRRVDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4/c1-4(7(8,9)10)2-3-14-6(13)5(11)12/h2-4H,1H3,(H3,11,12)(H2,13,14).
What are the key properties of 2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide?
2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide has a molecular weight of 208.19 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-(4,4,4-trifluoro-3-methylbut-1-enyl)ethanediimidamide is sourced from PubChem (CID 123619975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).