ethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine

C12H22F3N — CID 177057527

IUPACethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine
SMILESC=C/C(=N\C=C(C)C)C(F)(F)F.CC.CC
InChIInChI=1S/C8H10F3N.2C2H6/c1-4-7(8(9,10)11)12-5-6(2)3;2*1-2/h4-5H,1H2,2-3H3;2*1-2H3/b12-7+;;
InChIKeyWGCXLLVAUBKGFT-CURPJKDSSA-N
MW237.31 g/mol
LogP5.15
Rot. Bonds2

About ethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine

ethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine (PubChem CID 177057527) has the molecular formula C12H22F3N and a molecular weight of 237.31 g/mol. Its IUPAC name is ethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine.

Molecular Properties

Compound Nameethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine
PubChem CID177057527
Molecular FormulaC12H22F3N
Molecular Weight237.31 g/mol
Exact Mass237.17
IUPAC Nameethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine
SMILESC=C/C(=N\C=C(C)C)C(F)(F)F.CC.CC
InChIInChI=1S/C8H10F3N.2C2H6/c1-4-7(8(9,10)11)12-5-6(2)3;2*1-2/h4-5H,1H2,2-3H3;2*1-2H3/b12-7+;;
InChIKeyWGCXLLVAUBKGFT-CURPJKDSSA-N
XLogP5.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500237.31
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine 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

1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine
CID 88900846
N-[(E)-2-fluoroprop-1-enyl]but-3-en-2-imine
CID 89864903
Methoxy-(2-methylbut-1-enyl)-(1,1,1-trifluorobut-3-en-2-ylidene)azanium
CID 90702083
1,1-difluoro-3-methyl-N-[(Z)-3-methylbut-1-enyl]butan-2-imine
CID 139305458
3-methyl-7-(trifluoromethyl)-4H-azepine
CID 142851450
Ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
CID 143345032
N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine
CID 143519473
N-ethenyl-3-(trifluoromethyl)but-3-en-2-imine
CID 144251791
ethane;N-ethenyl-1,1,1-trifluoro-3-methylbut-3-en-2-imine
CID 144349641
ethane;6,6,6-trifluoro-N-[(Z)-prop-1-enyl]hex-1-en-3-imine
CID 144801050
ethane;1,1,1-trifluoro-N-[(Z)-prop-1-enyl]but-3-en-2-imine
CID 145149506
ethane;(Z)-1,1,1-trifluoro-N-[(Z)-prop-1-enyl]pent-3-en-2-imine
CID 145149525

Frequently Asked Questions

What is the IUPAC name of ethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine?
The IUPAC name of ethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine (CID 177057527) is ethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine.
What is the SMILES notation for ethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine?
The canonical SMILES for ethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine is C=C/C(=N\C=C(C)C)C(F)(F)F.CC.CC.
What is the InChIKey of ethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine?
The InChIKey is WGCXLLVAUBKGFT-CURPJKDSSA-N. The full InChI is InChI=1S/C8H10F3N.2C2H6/c1-4-7(8(9,10)11)12-5-6(2)3;2*1-2/h4-5H,1H2,2-3H3;2*1-2H3/b12-7+;;.
What are the key properties of ethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine?
ethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine has a molecular weight of 237.31 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine is sourced from PubChem (CID 177057527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).