2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide

C7H9F3N2 — CID 89170049

IUPAC2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide
SMILES[H]/N=C(\N=C\C=C(C)C)C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-5(2)3-4-12-6(11)7(8,9)10/h3-4,11H,1-2H3/b11-6-,12-4+
InChIKeyQHIKBTXIMWDJCJ-JBNZYHGDSA-N
MW178.16 g/mol
LogP2.56
Rot. Bonds1

About 2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide

2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide (PubChem CID 89170049) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide
PubChem CID89170049
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide
SMILES[H]/N=C(\N=C\C=C(C)C)C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-5(2)3-4-12-6(11)7(8,9)10/h3-4,11H,1-2H3/b11-6-,12-4+
InChIKeyQHIKBTXIMWDJCJ-JBNZYHGDSA-N
XLogP2.56
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 52.56
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'}

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Related Compounds

N-[2-(trifluoromethyl)prop-2-enylidene]ethanimidamide
CID 123466878
N-[(E)-4,4,4-trifluoro-2,3-dimethylbut-2-enylidene]methanimidamide
CID 142010062
[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methanamine
CID 163867806
N-(3-methylbut-2-enylidene)propanimidamide
CID 89170047
N-[(Z)-2-methylbut-2-enylidene]ethanimidamide
CID 118018706

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide?
The IUPAC name of 2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide (CID 89170049) is 2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide?
The canonical SMILES for 2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide is [H]/N=C(\N=C\C=C(C)C)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide?
The InChIKey is QHIKBTXIMWDJCJ-JBNZYHGDSA-N. The full InChI is InChI=1S/C7H9F3N2/c1-5(2)3-4-12-6(11)7(8,9)10/h3-4,11H,1-2H3/b11-6-,12-4+.
What are the key properties of 2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide?
2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide has a molecular weight of 178.16 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(3-methylbut-2-enylidene)ethanimidamide is sourced from PubChem (CID 89170049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).