[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone

C22H22Cl2F4N2O2 — CID 19295261

IUPAC[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone
SMILESO=C(c1cccc(COCC(F)(F)C(F)F)c1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H22Cl2F4N2O2/c23-18-5-4-17(19(24)11-18)12-29-6-8-30(9-7-29)20(31)16-3-1-2-15(10-16)13-32-14-22(27,28)21(25)26/h1-5,10-11,21H,6-9,12-14H2
InChIKeyPVLQVBNCVVNVMU-UHFFFAOYSA-N
MW493.33 g/mol
LogP5.37
Rot. Bonds8

About [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone

[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone (PubChem CID 19295261) has the molecular formula C22H22Cl2F4N2O2 and a molecular weight of 493.33 g/mol. Its IUPAC name is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone
PubChem CID19295261
Molecular FormulaC22H22Cl2F4N2O2
Molecular Weight493.33 g/mol
Exact Mass492.10
IUPAC Name[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone
SMILESO=C(c1cccc(COCC(F)(F)C(F)F)c1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H22Cl2F4N2O2/c23-18-5-4-17(19(24)11-18)12-29-6-8-30(9-7-29)20(31)16-3-1-2-15(10-16)13-32-14-22(27,28)21(25)26/h1-5,10-11,21H,6-9,12-14H2
InChIKeyPVLQVBNCVVNVMU-UHFFFAOYSA-N
XLogP5.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.33
LogP ≤ 55.37
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

[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296973
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327369
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296952
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327571
2-[3-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 19295249
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,3,3-tetrafluoropropoxymethyl)benzoate
CID 19292137
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone
CID 19294869
[3-[(2,3-dichlorophenoxy)methyl]phenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19292987
(4-benzylpiperazin-1-yl)-[3-[(2-chlorophenoxy)methyl]phenyl]methanone
CID 19289215
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(azetidine-1-carbonyl)-2-chlorophenyl]methyl]piperazine-1-carboxylate
CID 71656218
[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323630
[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327438

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone?
The IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone (CID 19295261) is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone.
What is the SMILES notation for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone?
The canonical SMILES for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone is O=C(c1cccc(COCC(F)(F)C(F)F)c1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone?
The InChIKey is PVLQVBNCVVNVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F4N2O2/c23-18-5-4-17(19(24)11-18)12-29-6-8-30(9-7-29)20(31)16-3-1-2-15(10-16)13-32-14-22(27,28)21(25)26/h1-5,10-11,21H,6-9,12-14H2.
What are the key properties of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone?
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone has a molecular weight of 493.33 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone is sourced from PubChem (CID 19295261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).