N'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide

C8H12F3IN2 — CID 90084225

IUPACN'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide
SMILESCC/N=C/N/C(=C(\C)CI)C(F)(F)F
InChIInChI=1S/C8H12F3IN2/c1-3-13-5-14-7(6(2)4-12)8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14)/b7-6+
InChIKeySRFVZYVWFLLXJJ-VOTSOKGWSA-N
MW320.10 g/mol
LogP2.90
Rot. Bonds4

About N'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide

N'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide (PubChem CID 90084225) has the molecular formula C8H12F3IN2 and a molecular weight of 320.10 g/mol. Its IUPAC name is N'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide
PubChem CID90084225
Molecular FormulaC8H12F3IN2
Molecular Weight320.10 g/mol
Exact Mass320.00
IUPAC NameN'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide
SMILESCC/N=C/N/C(=C(\C)CI)C(F)(F)F
InChIInChI=1S/C8H12F3IN2/c1-3-13-5-14-7(6(2)4-12)8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14)/b7-6+
InChIKeySRFVZYVWFLLXJJ-VOTSOKGWSA-N
XLogP2.90
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.10
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3E,5E)-5-[amino(hydroxy)methylidene]-2-methylhepta-1,3-dien-3-yl]-N'-ethylmethanimidamide
CID 146420214
N-ethyl-2-(trifluoromethyl)prop-2-en-1-imine
CID 139563812
(Z)-1,1,1-trifluoro-2-methylpent-2-ene
CID 58901116
2-(ethyliminomethyl)-3,3,3-trifluoro-N,N-dimethylprop-1-en-1-amine
CID 123799783
ethane;N-ethenyl-N'-ethylmethanimidamide
CID 143333894
ethane;2-methylbut-1-ene;(E)-1,1,1-trifluoro-3-methylpent-2-en-2-amine
CID 144511179
ethane;(E)-4-ethylimino-N,3-dimethylbut-2-en-2-amine
CID 144831826
N-ethylmethanimidoyl fluoride
CID 145275129
4-ethylimino-1,1,1-trifluoro-3-phenylbut-2-en-2-amine
CID 174037599
(Z)-4-ethyl-1,1,1,2-tetrafluorohex-2-ene
CID 167317158
(E)-3-methyl-4-(trifluoromethyl)hex-3-ene
CID 162602319
1,3,3,3-tetrafluoro-2-(iodomethyl)prop-1-ene
CID 174491164

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide?
The IUPAC name of N'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide (CID 90084225) is N'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide.
What is the SMILES notation for N'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide?
The canonical SMILES for N'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide is CC/N=C/N/C(=C(\C)CI)C(F)(F)F.
What is the InChIKey of N'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide?
The InChIKey is SRFVZYVWFLLXJJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H12F3IN2/c1-3-13-5-14-7(6(2)4-12)8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14)/b7-6+.
What are the key properties of N'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide?
N'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide has a molecular weight of 320.10 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-[(E)-1,1,1-trifluoro-4-iodo-3-methylbut-2-en-2-yl]methanimidamide is sourced from PubChem (CID 90084225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).