nonyl 4-amino-2,5-difluorobenzoate

C16H23F2NO2 — CID 104700308

IUPACnonyl 4-amino-2,5-difluorobenzoate
SMILESCCCCCCCCCOC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C16H23F2NO2/c1-2-3-4-5-6-7-8-9-21-16(20)12-10-14(18)15(19)11-13(12)17/h10-11H,2-9,19H2,1H3
InChIKeyHSEFHCJCERJDDM-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.45
Rot. Bonds9

About nonyl 4-amino-2,5-difluorobenzoate

nonyl 4-amino-2,5-difluorobenzoate (PubChem CID 104700308) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is nonyl 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Namenonyl 4-amino-2,5-difluorobenzoate
PubChem CID104700308
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Namenonyl 4-amino-2,5-difluorobenzoate
SMILESCCCCCCCCCOC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C16H23F2NO2/c1-2-3-4-5-6-7-8-9-21-16(20)12-10-14(18)15(19)11-13(12)17/h10-11H,2-9,19H2,1H3
InChIKeyHSEFHCJCERJDDM-UHFFFAOYSA-N
XLogP4.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze nonyl 4-amino-2,5-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-hydroxyhexyl 4-amino-2,5-difluorobenzoate
CID 107706260
heptyl 5-amino-2-bromo-4-fluorobenzoate
CID 63447062
nonyl 4-amino-2-fluorobenzoate
CID 63450769
4-methoxybutyl 5-amino-2,4-difluorobenzoate
CID 113437092
heptyl 2,5-difluoro-4-nitrobenzoate
CID 104700549
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
heptadecyl 2,5-difluorobenzoate
CID 91723296
icosyl 2,4-difluorobenzoate
CID 91723271
hexyl 2-amino-5-fluorobenzoate
CID 63447240
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940
tridecyl 2-fluorobenzoate
CID 579690

Frequently Asked Questions

What is the IUPAC name of nonyl 4-amino-2,5-difluorobenzoate?
The IUPAC name of nonyl 4-amino-2,5-difluorobenzoate (CID 104700308) is nonyl 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for nonyl 4-amino-2,5-difluorobenzoate?
The canonical SMILES for nonyl 4-amino-2,5-difluorobenzoate is CCCCCCCCCOC(=O)c1cc(F)c(N)cc1F.
What is the InChIKey of nonyl 4-amino-2,5-difluorobenzoate?
The InChIKey is HSEFHCJCERJDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-2-3-4-5-6-7-8-9-21-16(20)12-10-14(18)15(19)11-13(12)17/h10-11H,2-9,19H2,1H3.
What are the key properties of nonyl 4-amino-2,5-difluorobenzoate?
nonyl 4-amino-2,5-difluorobenzoate has a molecular weight of 299.36 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 104700308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).