(4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone

C21H22F4N2O2 — CID 2165934

IUPAC(4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone
SMILESO=C(c1cccc(COCC(F)(F)C(F)F)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22F4N2O2/c22-20(23)21(24,25)15-29-14-16-5-4-6-17(13-16)19(28)27-11-9-26(10-12-27)18-7-2-1-3-8-18/h1-8,13,20H,9-12,14-15H2
InChIKeyBWWWGDHMSLJEHB-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.07
Rot. Bonds7

About (4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone

(4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone (PubChem CID 2165934) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is (4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone
PubChem CID2165934
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name(4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone
SMILESO=C(c1cccc(COCC(F)(F)C(F)F)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22F4N2O2/c22-20(23)21(24,25)15-29-14-16-5-4-6-17(13-16)19(28)27-11-9-26(10-12-27)18-7-2-1-3-8-18/h1-8,13,20H,9-12,14-15H2
InChIKeyBWWWGDHMSLJEHB-UHFFFAOYSA-N
XLogP4.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[4-(Difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 4827635
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-fluorobenzoate
CID 8612135
4-[4-(2-Fluorophenyl)piperazine-1-carbonyl]isochromen-1-one
CID 15998668
Methyl 4-[[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 46035850
(3-((Benzyloxy)methyl)piperidin-1-yl)(3-(trifluoromethyl)phenyl)methanone
CID 49669932
[3-(Dimethylamino)phenyl](4-{2-[(3-fluorobenzyl)oxy]ethyl}piperidino)methanone
CID 53150633
Methyl 4-[3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]benzoate
CID 53584819
Methyl 3-[methyl(phenyl)carbamoyl]benzoate
CID 17175250
(2-Oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate
CID 4144924

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone?
The IUPAC name of (4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone (CID 2165934) is (4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone.
What is the SMILES notation for (4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone?
The canonical SMILES for (4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone is O=C(c1cccc(COCC(F)(F)C(F)F)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone?
The InChIKey is BWWWGDHMSLJEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c22-20(23)21(24,25)15-29-14-16-5-4-6-17(13-16)19(28)27-11-9-26(10-12-27)18-7-2-1-3-8-18/h1-8,13,20H,9-12,14-15H2.
What are the key properties of (4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone?
(4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone has a molecular weight of 410.41 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperazin-1-yl)-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone is sourced from PubChem (CID 2165934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).