N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine

C8H12F3N — CID 143519473

IUPACN-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine
SMILESCC/C(=C\N=C(C)C)C(F)(F)F
InChIInChI=1S/C8H12F3N/c1-4-7(8(9,10)11)5-12-6(2)3/h5H,4H2,1-3H3/b7-5+
InChIKeyYMCHOKZXMHWJOV-FNORWQNLSA-N
MW179.19 g/mol
LogP3.32
Rot. Bonds2

About N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine

N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine (PubChem CID 143519473) has the molecular formula C8H12F3N and a molecular weight of 179.19 g/mol. Its IUPAC name is N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine.

Molecular Properties

Compound NameN-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine
PubChem CID143519473
Molecular FormulaC8H12F3N
Molecular Weight179.19 g/mol
Exact Mass179.09
IUPAC NameN-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine
SMILESCC/C(=C\N=C(C)C)C(F)(F)F
InChIInChI=1S/C8H12F3N/c1-4-7(8(9,10)11)5-12-6(2)3/h5H,4H2,1-3H3/b7-5+
InChIKeyYMCHOKZXMHWJOV-FNORWQNLSA-N
XLogP3.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-2-(trifluoromethyl)-3,4-dihydropyridine
CID 68046822
1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine
CID 88900846
(E)-2-N-methyl-4-N-methylidene-3-(trifluoromethyl)but-3-ene-2,4-diimine
CID 123356737
N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine
CID 123850187
N-(3,3-difluoro-2-methylbut-1-enyl)ethanimine
CID 123912308
2-Methyl-5-(trifluoromethyl)-3,4-dihydropyridine
CID 142966293
N-[(Z)-2-methylbut-1-enyl]ethanimidoyl fluoride
CID 143494963
1,1,1-trifluoro-N-(2-methylprop-1-enyl)butan-2-imine
CID 143956271
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;1,1,1-trifluoro-N-[(Z)-prop-1-enyl]but-3-en-2-imine
CID 145149506
3-methyl-N-[(E)-2-(trifluoromethyl)but-1-enyl]butan-2-imine
CID 145484252

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine?
The IUPAC name of N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine (CID 143519473) is N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine.
What is the SMILES notation for N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine?
The canonical SMILES for N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine is CC/C(=C\N=C(C)C)C(F)(F)F.
What is the InChIKey of N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine?
The InChIKey is YMCHOKZXMHWJOV-FNORWQNLSA-N. The full InChI is InChI=1S/C8H12F3N/c1-4-7(8(9,10)11)5-12-6(2)3/h5H,4H2,1-3H3/b7-5+.
What are the key properties of N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine?
N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine has a molecular weight of 179.19 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine is sourced from PubChem (CID 143519473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).