(Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine

C7H9F3N2 — CID 123258309

IUPAC(Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine
SMILESC=C/C(=N/N=C(C)C)C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-4-6(7(8,9)10)12-11-5(2)3/h4H,1H2,2-3H3/b12-6-
InChIKeyINABGUOZOAYGBF-SDQBBNPISA-N
MW178.16 g/mol
LogP2.57
Rot. Bonds2

About (Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine

(Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine (PubChem CID 123258309) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine
PubChem CID123258309
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name(Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine
SMILESC=C/C(=N/N=C(C)C)C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-4-6(7(8,9)10)12-11-5(2)3/h4H,1H2,2-3H3/b12-6-
InChIKeyINABGUOZOAYGBF-SDQBBNPISA-N
XLogP2.57
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluorobut-3-en-2-ylidenehydrazine
CID 118457579
N-methyl-N-[(E)-1,1,1-trifluorobut-3-en-2-ylideneamino]methanamine
CID 144826065
ethane;1,1,1-trifluoro-N-methylbut-3-en-2-imine
CID 145136429
N-[(Z)-but-3-en-2-ylideneamino]-1,1-difluoro-N-methylmethanamine
CID 154668420
ethane;(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine
CID 177057510
(E)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine
CID 177057511
(E)-N-(propan-2-ylideneamino)but-3-en-2-imine
CID 123155816
N-(propan-2-ylideneamino)but-3-en-2-imine
CID 123200583
(Z)-N-(propan-2-ylideneamino)but-3-en-2-imine
CID 123592222
But-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine
CID 159895451
1,1-Difluorobut-3-en-2-imine;ethane
CID 172336375

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine?
The IUPAC name of (Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine (CID 123258309) is (Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine.
What is the SMILES notation for (Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine?
The canonical SMILES for (Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine is C=C/C(=N/N=C(C)C)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine?
The InChIKey is INABGUOZOAYGBF-SDQBBNPISA-N. The full InChI is InChI=1S/C7H9F3N2/c1-4-6(7(8,9)10)12-11-5(2)3/h4H,1H2,2-3H3/b12-6-.
What are the key properties of (Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine?
(Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine has a molecular weight of 178.16 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine is sourced from PubChem (CID 123258309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).