5-hydroxypentyl 4-amino-3-fluorobenzoate

C12H16FNO3 — CID 55103413

IUPAC5-hydroxypentyl 4-amino-3-fluorobenzoate
SMILESNc1ccc(C(=O)OCCCCCO)cc1F
InChIInChI=1S/C12H16FNO3/c13-10-8-9(4-5-11(10)14)12(16)17-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7,14H2
InChIKeyZVDARMKVHREPNT-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.73
Rot. Bonds6

About 5-hydroxypentyl 4-amino-3-fluorobenzoate

5-hydroxypentyl 4-amino-3-fluorobenzoate (PubChem CID 55103413) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 5-hydroxypentyl 4-amino-3-fluorobenzoate.

Molecular Properties

Compound Name5-hydroxypentyl 4-amino-3-fluorobenzoate
PubChem CID55103413
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name5-hydroxypentyl 4-amino-3-fluorobenzoate
SMILESNc1ccc(C(=O)OCCCCCO)cc1F
InChIInChI=1S/C12H16FNO3/c13-10-8-9(4-5-11(10)14)12(16)17-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7,14H2
InChIKeyZVDARMKVHREPNT-UHFFFAOYSA-N
XLogP1.73
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.73
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'}

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Related Compounds

3-fluoropropyl 4-amino-3-fluorobenzoate
CID 81114032
6-hydroxyhexyl 4-amino-3-chlorobenzoate
CID 103925165
2-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168
5-hydroxypentyl 3-amino-4-chlorobenzoate
CID 55053199
4-hydroxybutyl 3-fluoro-4-phenylbenzoate
CID 91376358
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
6-hydroxyhexyl 4-amino-2,5-difluorobenzoate
CID 107706260
tetradecyl 3,4-difluorobenzoate
CID 91717371
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
(3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate
CID 79355200

Frequently Asked Questions

What is the IUPAC name of 5-hydroxypentyl 4-amino-3-fluorobenzoate?
The IUPAC name of 5-hydroxypentyl 4-amino-3-fluorobenzoate (CID 55103413) is 5-hydroxypentyl 4-amino-3-fluorobenzoate.
What is the SMILES notation for 5-hydroxypentyl 4-amino-3-fluorobenzoate?
The canonical SMILES for 5-hydroxypentyl 4-amino-3-fluorobenzoate is Nc1ccc(C(=O)OCCCCCO)cc1F.
What is the InChIKey of 5-hydroxypentyl 4-amino-3-fluorobenzoate?
The InChIKey is ZVDARMKVHREPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c13-10-8-9(4-5-11(10)14)12(16)17-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7,14H2.
What are the key properties of 5-hydroxypentyl 4-amino-3-fluorobenzoate?
5-hydroxypentyl 4-amino-3-fluorobenzoate has a molecular weight of 241.26 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxypentyl 4-amino-3-fluorobenzoate is sourced from PubChem (CID 55103413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).