1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol

C13H16F3N3O — CID 170201837

IUPAC1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol
SMILESC=N/C=C\C(=C/C)Cc1cnc(C(C)(O)C(F)(F)F)[nH]1
InChIInChI=1S/C13H16F3N3O/c1-4-9(5-6-17-3)7-10-8-18-11(19-10)12(2,20)13(14,15)16/h4-6,8,20H,3,7H2,1-2H3,(H,18,19)/b6-5-,9-4+
InChIKeyHONHXPOYNZPDBY-CXBDEZGUSA-N
MW287.29 g/mol
LogP2.88
Rot. Bonds5

About 1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol

1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol (PubChem CID 170201837) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol
PubChem CID170201837
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol
SMILESC=N/C=C\C(=C/C)Cc1cnc(C(C)(O)C(F)(F)F)[nH]1
InChIInChI=1S/C13H16F3N3O/c1-4-9(5-6-17-3)7-10-8-18-11(19-10)12(2,20)13(14,15)16/h4-6,8,20H,3,7H2,1-2H3,(H,18,19)/b6-5-,9-4+
InChIKeyHONHXPOYNZPDBY-CXBDEZGUSA-N
XLogP2.88
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(1,1-difluorobut-3-enyl)-1H-imidazol-2-yl]propan-1-ol
CID 123305415
2-ethyl-5-[(3Z,5E)-5-fluoroocta-3,5-dien-2-yl]-1H-imidazole
CID 142825959
[5-(4-fluorocyclohepta-1,3,5-trien-1-yl)-1H-imidazol-2-yl]methanol
CID 144654316
(2Z)-3-[[2-(3,3-difluorocyclopentyl)-1H-imidazol-5-yl]methyl]-N-methylpenta-2,4-dien-1-imine
CID 170752786
5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-[3-(trifluoromethoxy)cyclobutyl]-1H-imidazole
CID 170752794
potassium;3H-1,2-oxazol-3-ide;1,1,1-trifluoroethane;5-[(2E,4Z)-2,3,4-trimethylhepta-2,4,6-trienyl]-1H-imidazole
CID 178686881
1-[2-(difluoromethyl)-1H-imidazol-5-yl]cyclopropan-1-ol
CID 84766598
1-[2-(2-fluoropropan-2-yl)-1H-imidazol-5-yl]cyclopropan-1-ol
CID 84769383
1-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]cyclopropan-1-ol
CID 84770652
1-[2-(1,1-difluoroethyl)-1H-imidazol-5-yl]cyclopropan-1-ol
CID 84770655
2-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-ol
CID 57931202
2-[5-(2-methylpropyl)-1H-imidazol-2-yl]propan-2-ol
CID 59843610

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol (CID 170201837) is 1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol is C=N/C=C\C(=C/C)Cc1cnc(C(C)(O)C(F)(F)F)[nH]1.
What is the InChIKey of 1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol?
The InChIKey is HONHXPOYNZPDBY-CXBDEZGUSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-4-9(5-6-17-3)7-10-8-18-11(19-10)12(2,20)13(14,15)16/h4-6,8,20H,3,7H2,1-2H3,(H,18,19)/b6-5-,9-4+.
What are the key properties of 1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol?
1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol has a molecular weight of 287.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[5-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-imidazol-2-yl]propan-2-ol is sourced from PubChem (CID 170201837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).