1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one

C16H21FN2O2 — CID 118289532

IUPAC1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one
SMILESCN1CCN(CCC(=CO)C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN2O2/c1-18-8-10-19(11-9-18)7-6-14(12-20)16(21)13-2-4-15(17)5-3-13/h2-5,12,20H,6-11H2,1H3
InChIKeyDQYHBHFCQSYBBN-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.09
Rot. Bonds5

About 1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one

1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 118289532) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID118289532
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one
SMILESCN1CCN(CCC(=CO)C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN2O2/c1-18-8-10-19(11-9-18)7-6-14(12-20)16(21)13-2-4-15(17)5-3-13/h2-5,12,20H,6-11H2,1H3
InChIKeyDQYHBHFCQSYBBN-UHFFFAOYSA-N
XLogP2.09
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one
CID 118289568
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one
CID 1487673
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
carbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten
CID 158558407
(2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one
CID 12022043
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574
[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate
CID 755785
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one
CID 43793154
N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carboxamide;hydrochloride
CID 70382049
1-(4-fluorophenyl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-one
CID 19879482
3-(4-methylpiperazin-1-yl)-1-phenylpropan-1-one chloride
CID 21231581

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one (CID 118289532) is 1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one is CN1CCN(CCC(=CO)C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is DQYHBHFCQSYBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-18-8-10-19(11-9-18)7-6-14(12-20)16(21)13-2-4-15(17)5-3-13/h2-5,12,20H,6-11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one?
1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 292.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 118289532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).