2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol

C18H18F3N3O — CID 146258305

IUPAC2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol
SMILESC=N/C(=C\C=C(/C)c1ncc(C)n1Cc1ccccc1O)C(F)(F)F
InChIInChI=1S/C18H18F3N3O/c1-12(8-9-16(22-3)18(19,20)21)17-23-10-13(2)24(17)11-14-6-4-5-7-15(14)25/h4-10,25H,3,11H2,1-2H3/b12-8+,16-9-
InChIKeyMUCGJVYBMJLEHY-PZDOZSIMSA-N
MW349.36 g/mol
LogP4.50
Rot. Bonds5

About 2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol

2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol (PubChem CID 146258305) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol
PubChem CID146258305
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol
SMILESC=N/C(=C\C=C(/C)c1ncc(C)n1Cc1ccccc1O)C(F)(F)F
InChIInChI=1S/C18H18F3N3O/c1-12(8-9-16(22-3)18(19,20)21)17-23-10-13(2)24(17)11-14-6-4-5-7-15(14)25/h4-10,25H,3,11H2,1-2H3/b12-8+,16-9-
InChIKeyMUCGJVYBMJLEHY-PZDOZSIMSA-N
XLogP4.50
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol?
The IUPAC name of 2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol (CID 146258305) is 2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol?
The canonical SMILES for 2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol is C=N/C(=C\C=C(/C)c1ncc(C)n1Cc1ccccc1O)C(F)(F)F.
What is the InChIKey of 2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol?
The InChIKey is MUCGJVYBMJLEHY-PZDOZSIMSA-N. The full InChI is InChI=1S/C18H18F3N3O/c1-12(8-9-16(22-3)18(19,20)21)17-23-10-13(2)24(17)11-14-6-4-5-7-15(14)25/h4-10,25H,3,11H2,1-2H3/b12-8+,16-9-.
What are the key properties of 2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol?
2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol has a molecular weight of 349.36 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]imidazol-1-yl]methyl]phenol is sourced from PubChem (CID 146258305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).