(Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine

C8H9F2N3 — CID 139357886

IUPAC(Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine
SMILES[H]/N=C(/C=C\c1ncc(C)[nH]1)C(F)F
InChIInChI=1S/C8H9F2N3/c1-5-4-12-7(13-5)3-2-6(11)8(9)10/h2-4,8,11H,1H3,(H,12,13)/b3-2-,11-6-
InChIKeyJUTLLSOBPDDGGD-VBMJPKKGSA-N
MW185.18 g/mol
LogP2.02
Rot. Bonds3

About (Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine

(Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine (PubChem CID 139357886) has the molecular formula C8H9F2N3 and a molecular weight of 185.18 g/mol. Its IUPAC name is (Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine.

Molecular Properties

Compound Name(Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine
PubChem CID139357886
Molecular FormulaC8H9F2N3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name(Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine
SMILES[H]/N=C(/C=C\c1ncc(C)[nH]1)C(F)F
InChIInChI=1S/C8H9F2N3/c1-5-4-12-7(13-5)3-2-6(11)8(9)10/h2-4,8,11H,1H3,(H,12,13)/b3-2-,11-6-
InChIKeyJUTLLSOBPDDGGD-VBMJPKKGSA-N
XLogP2.02
TPSA52.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine?
The IUPAC name of (Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine (CID 139357886) is (Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine.
What is the SMILES notation for (Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine?
The canonical SMILES for (Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine is [H]/N=C(/C=C\c1ncc(C)[nH]1)C(F)F.
What is the InChIKey of (Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine?
The InChIKey is JUTLLSOBPDDGGD-VBMJPKKGSA-N. The full InChI is InChI=1S/C8H9F2N3/c1-5-4-12-7(13-5)3-2-6(11)8(9)10/h2-4,8,11H,1H3,(H,12,13)/b3-2-,11-6-.
What are the key properties of (Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine?
(Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine has a molecular weight of 185.18 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1-difluoro-4-(5-methyl-1H-imidazol-2-yl)but-3-en-2-imine is sourced from PubChem (CID 139357886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).