(3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide

C18H19F3IN3O — CID 175553575

IUPAC(3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide
SMILESC[n+]1ccn(C(=O)N2CCC(=C(c3ccccc3)C(F)(F)F)CC2)c1.[I-]
InChIInChI=1S/C18H19F3N3O.HI/c1-22-11-12-24(13-22)17(25)23-9-7-15(8-10-23)16(18(19,20)21)14-5-3-2-4-6-14;/h2-6,11-13H,7-10H2,1H3;1H/q+1;/p-1
InChIKeyHAYVOJFMBOSINF-UHFFFAOYSA-M
MW477.27 g/mol
LogP0.40
Rot. Bonds1

About (3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide

(3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide (PubChem CID 175553575) has the molecular formula C18H19F3IN3O and a molecular weight of 477.27 g/mol. Its IUPAC name is (3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide.

Molecular Properties

Compound Name(3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide
PubChem CID175553575
Molecular FormulaC18H19F3IN3O
Molecular Weight477.27 g/mol
Exact Mass477.05
IUPAC Name(3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide
SMILESC[n+]1ccn(C(=O)N2CCC(=C(c3ccccc3)C(F)(F)F)CC2)c1.[I-]
InChIInChI=1S/C18H19F3N3O.HI/c1-22-11-12-24(13-22)17(25)23-9-7-15(8-10-23)16(18(19,20)21)14-5-3-2-4-6-14;/h2-6,11-13H,7-10H2,1H3;1H/q+1;/p-1
InChIKeyHAYVOJFMBOSINF-UHFFFAOYSA-M
XLogP0.40
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.27
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-methylimidazol-3-ium-1-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39871302
2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108290
(3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate
CID 139450571
(3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone
CID 62206116
(3-methylimidazol-3-ium-1-yl)-(2-methylpiperidin-1-yl)methanone iodide
CID 43145415
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate
CID 118098575
benzoic acid;methanol
CID 67901482
benzoic acid;1,4-dimethylpiperazine
CID 166460840
benzoic acid;sulfuryl difluoride
CID 22153377
4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate
CID 139490874
4-[dimethyl(phenyl)silyl]benzoic acid
CID 142466925

Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide?
The IUPAC name of (3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide (CID 175553575) is (3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide.
What is the SMILES notation for (3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide?
The canonical SMILES for (3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide is C[n+]1ccn(C(=O)N2CCC(=C(c3ccccc3)C(F)(F)F)CC2)c1.[I-].
What is the InChIKey of (3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide?
The InChIKey is HAYVOJFMBOSINF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19F3N3O.HI/c1-22-11-12-24(13-22)17(25)23-9-7-15(8-10-23)16(18(19,20)21)14-5-3-2-4-6-14;/h2-6,11-13H,7-10H2,1H3;1H/q+1;/p-1.
What are the key properties of (3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide?
(3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide has a molecular weight of 477.27 g/mol, XLogP of 0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide is sourced from PubChem (CID 175553575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).