N'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide

C8H12ClF3N2 — CID 134920878

IUPACN'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide
SMILESCCC(CC)=C(Cl)/N=C(/N)C(F)(F)F
InChIInChI=1S/C8H12ClF3N2/c1-3-5(4-2)6(9)14-7(13)8(10,11)12/h3-4H2,1-2H3,(H2,13,14)
InChIKeyWEGSYNYJUGBUBA-UHFFFAOYSA-N
MW228.64 g/mol
LogP3.18
Rot. Bonds3

About N'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide

N'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide (PubChem CID 134920878) has the molecular formula C8H12ClF3N2 and a molecular weight of 228.64 g/mol. Its IUPAC name is N'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide.

Molecular Properties

Compound NameN'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide
PubChem CID134920878
Molecular FormulaC8H12ClF3N2
Molecular Weight228.64 g/mol
Exact Mass228.06
IUPAC NameN'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide
SMILESCCC(CC)=C(Cl)/N=C(/N)C(F)(F)F
InChIInChI=1S/C8H12ClF3N2/c1-3-5(4-2)6(9)14-7(13)8(10,11)12/h3-4H2,1-2H3,(H2,13,14)
InChIKeyWEGSYNYJUGBUBA-UHFFFAOYSA-N
XLogP3.18
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 53.18
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': 'N-C-halo', 'substructure': 'N/A'}

Analyze N'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide 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'-[(Z)-1-chloroprop-1-enyl]-2,2,2-trifluoroethanimidamide
CID 134987450
2,2,2-trifluoro-N'-methylethanimidamide;hydrochloride
CID 121231764
(Z)-2-chloro-N-methyl-3-(trifluoromethyl)pent-2-en-1-imine
CID 167093361
2,2,2-trifluoro-N'-hydroxyethanimidamide chloride
CID 157440651
(3,3,3-trifluoro-2-methylpropyl) N-carbamoylpropanimidothioate
CID 162597667
N'-[N-amino-N-[2-(dimethylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide
CID 144894450
(E)-1,1,1-trifluoro-3-(trifluoromethyl)pent-2-en-2-ol
CID 139923909
propanoyl chloride;urea
CID 174974689
N-ethyl-2-(trifluoromethyl)prop-2-en-1-imine
CID 139563812
N,N-dimethylmethanamine;propanamide;2,2,2-trifluoroacetic acid
CID 174488749
N'-ethenyl-2,2,2-trifluoroethanimidamide
CID 134560294
(E)-4-chloro-1,1,1-trifluoro-N-prop-1-en-2-ylpent-3-en-2-imine;propane
CID 170732020

Frequently Asked Questions

What is the IUPAC name of N'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide?
The IUPAC name of N'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide (CID 134920878) is N'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide.
What is the SMILES notation for N'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide?
The canonical SMILES for N'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide is CCC(CC)=C(Cl)/N=C(/N)C(F)(F)F.
What is the InChIKey of N'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide?
The InChIKey is WEGSYNYJUGBUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF3N2/c1-3-5(4-2)6(9)14-7(13)8(10,11)12/h3-4H2,1-2H3,(H2,13,14).
What are the key properties of N'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide?
N'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide has a molecular weight of 228.64 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-chloro-2-ethylbut-1-enyl)-2,2,2-trifluoroethanimidamide is sourced from PubChem (CID 134920878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).