hexadecyl 2-[(2-fluorobenzoyl)amino]acetate

C25H40FNO3 — CID 6422554

IUPAChexadecyl 2-[(2-fluorobenzoyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CNC(=O)c1ccccc1F
InChIInChI=1S/C25H40FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-30-24(28)21-27-25(29)22-18-15-16-19-23(22)26/h15-16,18-19H,2-14,17,20-21H2,1H3,(H,27,29)
InChIKeyMEHDFKYZBQNIJT-UHFFFAOYSA-N
MW421.60 g/mol
LogP6.58
Rot. Bonds18

About hexadecyl 2-[(2-fluorobenzoyl)amino]acetate

hexadecyl 2-[(2-fluorobenzoyl)amino]acetate (PubChem CID 6422554) has the molecular formula C25H40FNO3 and a molecular weight of 421.60 g/mol. Its IUPAC name is hexadecyl 2-[(2-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Namehexadecyl 2-[(2-fluorobenzoyl)amino]acetate
PubChem CID6422554
Molecular FormulaC25H40FNO3
Molecular Weight421.60 g/mol
Exact Mass421.30
IUPAC Namehexadecyl 2-[(2-fluorobenzoyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CNC(=O)c1ccccc1F
InChIInChI=1S/C25H40FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-30-24(28)21-27-25(29)22-18-15-16-19-23(22)26/h15-16,18-19H,2-14,17,20-21H2,1H3,(H,27,29)
InChIKeyMEHDFKYZBQNIJT-UHFFFAOYSA-N
XLogP6.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.60
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-[(2-fluorobenzoyl)amino]acetate
CID 6422546
heptadecyl 2-[(2-fluorobenzoyl)amino]acetate
CID 6422555
3-[2-[(2-fluorobenzoyl)amino]acetyl]oxypropyl 2-[(2-fluorobenzoyl)amino]acetate
CID 18286992
heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate
CID 6424754
tridecyl 2-fluorobenzoate
CID 579690
2-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]benzamide
CID 24540215
decyl 2-[(2-fluorobenzoyl)-methylamino]acetate
CID 91711916
[2-(2-fluorophenyl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885788
(3,3-dimethyl-2-oxobutyl) 2-[(2-fluorobenzoyl)amino]acetate
CID 9270451
hexyl 3-[(2-methylbenzoyl)amino]propanoate
CID 91710225
decyl 3-[(2-chlorobenzoyl)amino]propanoate
CID 91716594
dodecyl 3-[(2-methylbenzoyl)amino]propanoate
CID 91710231

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[(2-fluorobenzoyl)amino]acetate?
The IUPAC name of hexadecyl 2-[(2-fluorobenzoyl)amino]acetate (CID 6422554) is hexadecyl 2-[(2-fluorobenzoyl)amino]acetate.
What is the SMILES notation for hexadecyl 2-[(2-fluorobenzoyl)amino]acetate?
The canonical SMILES for hexadecyl 2-[(2-fluorobenzoyl)amino]acetate is CCCCCCCCCCCCCCCCOC(=O)CNC(=O)c1ccccc1F.
What is the InChIKey of hexadecyl 2-[(2-fluorobenzoyl)amino]acetate?
The InChIKey is MEHDFKYZBQNIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-30-24(28)21-27-25(29)22-18-15-16-19-23(22)26/h15-16,18-19H,2-14,17,20-21H2,1H3,(H,27,29).
What are the key properties of hexadecyl 2-[(2-fluorobenzoyl)amino]acetate?
hexadecyl 2-[(2-fluorobenzoyl)amino]acetate has a molecular weight of 421.60 g/mol, XLogP of 6.58, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[(2-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 6422554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).