hexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate

C19H25F2NO3 — CID 91717551

IUPAChexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H25F2NO3/c1-2-3-4-5-12-25-19(24)14-8-10-22(11-9-14)18(23)16-7-6-15(20)13-17(16)21/h6-7,13-14H,2-5,8-12H2,1H3
InChIKeyOYLOUTWOVNWYCM-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.94
Rot. Bonds7

About hexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate

hexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate (PubChem CID 91717551) has the molecular formula C19H25F2NO3 and a molecular weight of 353.41 g/mol. Its IUPAC name is hexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namehexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
PubChem CID91717551
Molecular FormulaC19H25F2NO3
Molecular Weight353.41 g/mol
Exact Mass353.18
IUPAC Namehexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H25F2NO3/c1-2-3-4-5-12-25-19(24)14-8-10-22(11-9-14)18(23)16-7-6-15(20)13-17(16)21/h6-7,13-14H,2-5,8-12H2,1H3
InChIKeyOYLOUTWOVNWYCM-UHFFFAOYSA-N
XLogP3.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of hexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate (CID 91717551) is hexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for hexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for hexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate is CCCCCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of hexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is OYLOUTWOVNWYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO3/c1-2-3-4-5-12-25-19(24)14-8-10-22(11-9-14)18(23)16-7-6-15(20)13-17(16)21/h6-7,13-14H,2-5,8-12H2,1H3.
What are the key properties of hexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
hexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 353.41 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91717551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).