N-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine

C10H12F3N3 — CID 137468195

IUPACN-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine
SMILESC=N/C(=C\C=C1/CN(C)C(C)=N1)C(F)(F)F
InChIInChI=1S/C10H12F3N3/c1-7-15-8(6-16(7)3)4-5-9(14-2)10(11,12)13/h4-5H,2,6H2,1,3H3/b8-4+,9-5-
InChIKeyJVEUCEOELWZKDD-HXGSSHHBSA-N
MW231.22 g/mol
LogP2.38
Rot. Bonds2

About N-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine

N-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine (PubChem CID 137468195) has the molecular formula C10H12F3N3 and a molecular weight of 231.22 g/mol. Its IUPAC name is N-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine.

Molecular Properties

Compound NameN-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine
PubChem CID137468195
Molecular FormulaC10H12F3N3
Molecular Weight231.22 g/mol
Exact Mass231.10
IUPAC NameN-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine
SMILESC=N/C(=C\C=C1/CN(C)C(C)=N1)C(F)(F)F
InChIInChI=1S/C10H12F3N3/c1-7-15-8(6-16(7)3)4-5-9(14-2)10(11,12)13/h4-5H,2,6H2,1,3H3/b8-4+,9-5-
InChIKeyJVEUCEOELWZKDD-HXGSSHHBSA-N
XLogP2.38
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine?
The IUPAC name of N-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine (CID 137468195) is N-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine.
What is the SMILES notation for N-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine?
The canonical SMILES for N-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine is C=N/C(=C\C=C1/CN(C)C(C)=N1)C(F)(F)F.
What is the InChIKey of N-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine?
The InChIKey is JVEUCEOELWZKDD-HXGSSHHBSA-N. The full InChI is InChI=1S/C10H12F3N3/c1-7-15-8(6-16(7)3)4-5-9(14-2)10(11,12)13/h4-5H,2,6H2,1,3H3/b8-4+,9-5-.
What are the key properties of N-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine?
N-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine has a molecular weight of 231.22 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,4E)-4-(2,3-dimethyl-4H-imidazol-5-ylidene)-1,1,1-trifluorobut-2-en-2-yl]methanimine is sourced from PubChem (CID 137468195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).