1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone

C20H21F2N3O — CID 57027830

IUPAC1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(/N=N/c2ccccc2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H21F2N3O/c1-14(26)25-11-9-15(10-12-25)20(18-8-7-16(21)13-19(18)22)24-23-17-5-3-2-4-6-17/h2-8,13,15,20H,9-12H2,1H3/b24-23+
InChIKeyFTUYPHOCNNNDPJ-WCWDXBQESA-N
MW357.40 g/mol
LogP5.05
Rot. Bonds4

About 1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone

1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone (PubChem CID 57027830) has the molecular formula C20H21F2N3O and a molecular weight of 357.40 g/mol. Its IUPAC name is 1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone
PubChem CID57027830
Molecular FormulaC20H21F2N3O
Molecular Weight357.40 g/mol
Exact Mass357.17
IUPAC Name1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(/N=N/c2ccccc2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H21F2N3O/c1-14(26)25-11-9-15(10-12-25)20(18-8-7-16(21)13-19(18)22)24-23-17-5-3-2-4-6-17/h2-8,13,15,20H,9-12H2,1H3/b24-23+
InChIKeyFTUYPHOCNNNDPJ-WCWDXBQESA-N
XLogP5.05
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone (CID 57027830) is 1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(/N=N/c2ccccc2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone?
The InChIKey is FTUYPHOCNNNDPJ-WCWDXBQESA-N. The full InChI is InChI=1S/C20H21F2N3O/c1-14(26)25-11-9-15(10-12-25)20(18-8-7-16(21)13-19(18)22)24-23-17-5-3-2-4-6-17/h2-8,13,15,20H,9-12H2,1H3/b24-23+.
What are the key properties of 1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone?
1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone has a molecular weight of 357.40 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 57027830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).