6-hydroxyhexyl 4-amino-2,5-difluorobenzoate

C13H17F2NO3 — CID 107706260

IUPAC6-hydroxyhexyl 4-amino-2,5-difluorobenzoate
SMILESNc1cc(F)c(C(=O)OCCCCCCO)cc1F
InChIInChI=1S/C13H17F2NO3/c14-10-8-12(16)11(15)7-9(10)13(18)19-6-4-2-1-3-5-17/h7-8,17H,1-6,16H2
InChIKeyXIESMGGURQUKHY-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.26
Rot. Bonds7

About 6-hydroxyhexyl 4-amino-2,5-difluorobenzoate

6-hydroxyhexyl 4-amino-2,5-difluorobenzoate (PubChem CID 107706260) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 6-hydroxyhexyl 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Name6-hydroxyhexyl 4-amino-2,5-difluorobenzoate
PubChem CID107706260
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name6-hydroxyhexyl 4-amino-2,5-difluorobenzoate
SMILESNc1cc(F)c(C(=O)OCCCCCCO)cc1F
InChIInChI=1S/C13H17F2NO3/c14-10-8-12(16)11(15)7-9(10)13(18)19-6-4-2-1-3-5-17/h7-8,17H,1-6,16H2
InChIKeyXIESMGGURQUKHY-UHFFFAOYSA-N
XLogP2.26
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-hydroxyhexyl 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

nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
5-hydroxypentyl 5-amino-2-fluorobenzoate
CID 62227358
4-methoxybutyl 5-amino-2,4-difluorobenzoate
CID 113437092
5-hydroxypentyl 4-amino-3-fluorobenzoate
CID 55103413
3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940
3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate
CID 116863079
5-(4-amino-2,5-difluorophenoxy)pentan-1-ol
CID 63597424
6-hydroxyhexyl 5-amino-2-fluoro-3-methylbenzoate
CID 107706269
4-(4-amino-2,5-difluorophenoxy)butan-1-ol
CID 63599718
heptyl 5-amino-2-bromo-4-fluorobenzoate
CID 63447062
[4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate
CID 63891251
5-(2,5-difluorobenzoyl)oxypentyl 2,5-difluorobenzoate
CID 91716914

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl 4-amino-2,5-difluorobenzoate?
The IUPAC name of 6-hydroxyhexyl 4-amino-2,5-difluorobenzoate (CID 107706260) is 6-hydroxyhexyl 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for 6-hydroxyhexyl 4-amino-2,5-difluorobenzoate?
The canonical SMILES for 6-hydroxyhexyl 4-amino-2,5-difluorobenzoate is Nc1cc(F)c(C(=O)OCCCCCCO)cc1F.
What is the InChIKey of 6-hydroxyhexyl 4-amino-2,5-difluorobenzoate?
The InChIKey is XIESMGGURQUKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c14-10-8-12(16)11(15)7-9(10)13(18)19-6-4-2-1-3-5-17/h7-8,17H,1-6,16H2.
What are the key properties of 6-hydroxyhexyl 4-amino-2,5-difluorobenzoate?
6-hydroxyhexyl 4-amino-2,5-difluorobenzoate has a molecular weight of 273.28 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 107706260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).