1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine

C26H25F3N2 — CID 141324432

IUPAC1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine
SMILESC=CCc1cc(F)ccc1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H25F3N2/c1-2-3-21-18-24(29)12-13-25(21)30-14-16-31(17-15-30)26(19-4-8-22(27)9-5-19)20-6-10-23(28)11-7-20/h2,4-13,18,26H,1,3,14-17H2
InChIKeyGXPFDUYPJUFAOY-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.74
Rot. Bonds6

About 1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine

1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine (PubChem CID 141324432) has the molecular formula C26H25F3N2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine
PubChem CID141324432
Molecular FormulaC26H25F3N2
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine
SMILESC=CCc1cc(F)ccc1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H25F3N2/c1-2-3-21-18-24(29)12-13-25(21)30-14-16-31(17-15-30)26(19-4-8-22(27)9-5-19)20-6-10-23(28)11-7-20/h2,4-13,18,26H,1,3,14-17H2
InChIKeyGXPFDUYPJUFAOY-UHFFFAOYSA-N
XLogP5.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine (CID 141324432) is 1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine is C=CCc1cc(F)ccc1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine?
The InChIKey is GXPFDUYPJUFAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2/c1-2-3-21-18-24(29)12-13-25(21)30-14-16-31(17-15-30)26(19-4-8-22(27)9-5-19)20-6-10-23(28)11-7-20/h2,4-13,18,26H,1,3,14-17H2.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine?
1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine has a molecular weight of 422.49 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine is sourced from PubChem (CID 141324432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).