but-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine

C12H15F7N2 — CID 159895451

IUPACbut-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine
SMILESC=C(F)F.C=C(F)F.[H]/N=C(\C)C(F)=C(F)F.[H]/N=C(\C)C=C
InChIInChI=1S/C4H4F3N.C4H7N.2C2H2F2/c1-2(8)3(5)4(6)7;1-3-4(2)5;2*1-2(3)4/h8H,1H3;3,5H,1H2,2H3;2*1H2/b8-2+;5-4+;;
InChIKeyNVHAYCJUMFSZOD-IRXYTLPWSA-N
MW320.25 g/mol
LogP6.11
Rot. Bonds2

About but-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine

but-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine (PubChem CID 159895451) has the molecular formula C12H15F7N2 and a molecular weight of 320.25 g/mol. Its IUPAC name is but-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine.

Molecular Properties

Compound Namebut-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine
PubChem CID159895451
Molecular FormulaC12H15F7N2
Molecular Weight320.25 g/mol
Exact Mass320.11
IUPAC Namebut-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine
SMILESC=C(F)F.C=C(F)F.[H]/N=C(\C)C(F)=C(F)F.[H]/N=C(\C)C=C
InChIInChI=1S/C4H4F3N.C4H7N.2C2H2F2/c1-2(8)3(5)4(6)7;1-3-4(2)5;2*1-2(3)4/h8H,1H3;3,5H,1H2,2H3;2*1H2/b8-2+;5-4+;;
InChIKeyNVHAYCJUMFSZOD-IRXYTLPWSA-N
XLogP6.11
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.25
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine with MolForge

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Related Compounds

(Z)-1,1,1-trifluoro-N-(propan-2-ylideneamino)but-3-en-2-imine
CID 123258309
1,1-Difluorobut-3-en-2-imine
CID 134372891
1,1,1-Trifluorobut-3-en-2-imine
CID 136174230
[(Z)-6,6,6-trifluoro-5-iminohex-3-en-2-ylidene]azanium
CID 163443178
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
1,1-Difluoroethene;3,4,4-trifluorobut-3-en-2-imine
CID 123986318
1,1-Difluorobut-3-en-2-imine;ethane
CID 172336375

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine?
The IUPAC name of but-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine (CID 159895451) is but-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine.
What is the SMILES notation for but-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine?
The canonical SMILES for but-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine is C=C(F)F.C=C(F)F.[H]/N=C(\C)C(F)=C(F)F.[H]/N=C(\C)C=C.
What is the InChIKey of but-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine?
The InChIKey is NVHAYCJUMFSZOD-IRXYTLPWSA-N. The full InChI is InChI=1S/C4H4F3N.C4H7N.2C2H2F2/c1-2(8)3(5)4(6)7;1-3-4(2)5;2*1-2(3)4/h8H,1H3;3,5H,1H2,2H3;2*1H2/b8-2+;5-4+;;.
What are the key properties of but-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine?
but-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine has a molecular weight of 320.25 g/mol, XLogP of 6.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-imine;bis(1,1-difluoroethene);3,4,4-trifluorobut-3-en-2-imine is sourced from PubChem (CID 159895451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).