hexyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate

C16H21F2NO3 — CID 91717466

IUPAChexyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)c1c(F)cccc1F
InChIInChI=1S/C16H21F2NO3/c1-3-4-5-6-10-22-14(20)11-19(2)16(21)15-12(17)8-7-9-13(15)18/h7-9H,3-6,10-11H2,1-2H3
InChIKeySRHPYGIFPZVALH-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.16
Rot. Bonds8

About hexyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate

hexyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate (PubChem CID 91717466) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is hexyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate.

Molecular Properties

Compound Namehexyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate
PubChem CID91717466
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Namehexyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)c1c(F)cccc1F
InChIInChI=1S/C16H21F2NO3/c1-3-4-5-6-10-22-14(20)11-19(2)16(21)15-12(17)8-7-9-13(15)18/h7-9H,3-6,10-11H2,1-2H3
InChIKeySRHPYGIFPZVALH-UHFFFAOYSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.16
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 2-[(2,6-difluorobenzoyl)-methylamino]acetate?
The IUPAC name of hexyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate (CID 91717466) is hexyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate.
What is the SMILES notation for hexyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate?
The canonical SMILES for hexyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate is CCCCCCOC(=O)CN(C)C(=O)c1c(F)cccc1F.
What is the InChIKey of hexyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate?
The InChIKey is SRHPYGIFPZVALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-3-4-5-6-10-22-14(20)11-19(2)16(21)15-12(17)8-7-9-13(15)18/h7-9H,3-6,10-11H2,1-2H3.
What are the key properties of hexyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate?
hexyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate has a molecular weight of 313.34 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate is sourced from PubChem (CID 91717466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).