2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine

C8H9F3IN — CID 134592155

IUPAC2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine
SMILESC=C(/C=N/C(=C\C)C(F)(F)F)CI
InChIInChI=1S/C8H9F3IN/c1-3-7(8(9,10)11)13-5-6(2)4-12/h3,5H,2,4H2,1H3/b7-3-,13-5+
InChIKeyZAVBHAWHQVBKFJ-MUJVHBIESA-N
MW303.07 g/mol
LogP3.51
Rot. Bonds3

About 2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine

2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine (PubChem CID 134592155) has the molecular formula C8H9F3IN and a molecular weight of 303.07 g/mol. Its IUPAC name is 2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine
PubChem CID134592155
Molecular FormulaC8H9F3IN
Molecular Weight303.07 g/mol
Exact Mass302.97
IUPAC Name2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine
SMILESC=C(/C=N/C(=C\C)C(F)(F)F)CI
InChIInChI=1S/C8H9F3IN/c1-3-7(8(9,10)11)13-5-6(2)4-12/h3,5H,2,4H2,1H3/b7-3-,13-5+
InChIKeyZAVBHAWHQVBKFJ-MUJVHBIESA-N
XLogP3.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.07
LogP ≤ 53.51
H-Bond Donors ≤ 50
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine
CID 142067132
2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine
CID 142067133
(E)-N-prop-1-en-2-yl-2-(trifluoromethyl)but-2-en-1-imine
CID 142285293
N-prop-1-en-2-yl-2-(trifluoromethyl)prop-2-en-1-imine
CID 143383155
ethane;N-prop-1-en-2-yl-2-(trifluoromethyl)prop-2-en-1-imine
CID 143383181
ethane;2-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine
CID 144896047
2-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine
CID 144896048
3-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine
CID 144157903

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine?
The IUPAC name of 2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine (CID 134592155) is 2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine.
What is the SMILES notation for 2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine?
The canonical SMILES for 2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine is C=C(/C=N/C(=C\C)C(F)(F)F)CI.
What is the InChIKey of 2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine?
The InChIKey is ZAVBHAWHQVBKFJ-MUJVHBIESA-N. The full InChI is InChI=1S/C8H9F3IN/c1-3-7(8(9,10)11)13-5-6(2)4-12/h3,5H,2,4H2,1H3/b7-3-,13-5+.
What are the key properties of 2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine?
2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine has a molecular weight of 303.07 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-en-1-imine is sourced from PubChem (CID 134592155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).