hexyl 2-[(3-fluorobenzoyl)-methylamino]acetate

C16H22FNO3 — CID 91711912

IUPAChexyl 2-[(3-fluorobenzoyl)-methylamino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)c1cccc(F)c1
InChIInChI=1S/C16H22FNO3/c1-3-4-5-6-10-21-15(19)12-18(2)16(20)13-8-7-9-14(17)11-13/h7-9,11H,3-6,10,12H2,1-2H3
InChIKeyFMPYAHUESVIVFQ-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.02
Rot. Bonds8

About hexyl 2-[(3-fluorobenzoyl)-methylamino]acetate

hexyl 2-[(3-fluorobenzoyl)-methylamino]acetate (PubChem CID 91711912) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is hexyl 2-[(3-fluorobenzoyl)-methylamino]acetate.

Molecular Properties

Compound Namehexyl 2-[(3-fluorobenzoyl)-methylamino]acetate
PubChem CID91711912
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Namehexyl 2-[(3-fluorobenzoyl)-methylamino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)c1cccc(F)c1
InChIInChI=1S/C16H22FNO3/c1-3-4-5-6-10-21-15(19)12-18(2)16(20)13-8-7-9-14(17)11-13/h7-9,11H,3-6,10,12H2,1-2H3
InChIKeyFMPYAHUESVIVFQ-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.02
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-[(3-fluorobenzoyl)-methylamino]acetate?
The IUPAC name of hexyl 2-[(3-fluorobenzoyl)-methylamino]acetate (CID 91711912) is hexyl 2-[(3-fluorobenzoyl)-methylamino]acetate.
What is the SMILES notation for hexyl 2-[(3-fluorobenzoyl)-methylamino]acetate?
The canonical SMILES for hexyl 2-[(3-fluorobenzoyl)-methylamino]acetate is CCCCCCOC(=O)CN(C)C(=O)c1cccc(F)c1.
What is the InChIKey of hexyl 2-[(3-fluorobenzoyl)-methylamino]acetate?
The InChIKey is FMPYAHUESVIVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-3-4-5-6-10-21-15(19)12-18(2)16(20)13-8-7-9-14(17)11-13/h7-9,11H,3-6,10,12H2,1-2H3.
What are the key properties of hexyl 2-[(3-fluorobenzoyl)-methylamino]acetate?
hexyl 2-[(3-fluorobenzoyl)-methylamino]acetate has a molecular weight of 295.35 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[(3-fluorobenzoyl)-methylamino]acetate is sourced from PubChem (CID 91711912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).