5-hydroxypentyl 5-amino-2-fluorobenzoate

C12H16FNO3 — CID 62227358

IUPAC5-hydroxypentyl 5-amino-2-fluorobenzoate
SMILESNc1ccc(F)c(C(=O)OCCCCCO)c1
InChIInChI=1S/C12H16FNO3/c13-11-5-4-9(14)8-10(11)12(16)17-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7,14H2
InChIKeyRKFIPDIEOLCERG-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.73
Rot. Bonds6

About 5-hydroxypentyl 5-amino-2-fluorobenzoate

5-hydroxypentyl 5-amino-2-fluorobenzoate (PubChem CID 62227358) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 5-hydroxypentyl 5-amino-2-fluorobenzoate.

Molecular Properties

Compound Name5-hydroxypentyl 5-amino-2-fluorobenzoate
PubChem CID62227358
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name5-hydroxypentyl 5-amino-2-fluorobenzoate
SMILESNc1ccc(F)c(C(=O)OCCCCCO)c1
InChIInChI=1S/C12H16FNO3/c13-11-5-4-9(14)8-10(11)12(16)17-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7,14H2
InChIKeyRKFIPDIEOLCERG-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

2-fluoroethyl 5-amino-2-fluorobenzoate
CID 80694649
5-hydroxypentyl 4-amino-2-hydroxybenzoate
CID 121013033
6-hydroxyhexyl 4-amino-2,5-difluorobenzoate
CID 107706260
3-(dimethylamino)propyl 5-amino-2-fluorobenzoate
CID 114526431
5-(2,5-difluorobenzoyl)oxypentyl 2,5-difluorobenzoate
CID 91716914
4-hydroxybutyl 4-amino-2-hydroxybenzoate
CID 121220712
6-hydroxyhexyl 5-amino-2-fluoro-3-methylbenzoate
CID 107706269
2-(dimethylamino)ethyl 5-amino-2-fluorobenzoate
CID 61314304
nonyl 4-amino-2-fluorobenzoate
CID 63450769
2-(5-amino-2-fluorobenzoyl)oxyacetic acid
CID 61314863
[2-(methylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 60729893
heptadecyl 2,5-difluorobenzoate
CID 91723296

Frequently Asked Questions

What is the IUPAC name of 5-hydroxypentyl 5-amino-2-fluorobenzoate?
The IUPAC name of 5-hydroxypentyl 5-amino-2-fluorobenzoate (CID 62227358) is 5-hydroxypentyl 5-amino-2-fluorobenzoate.
What is the SMILES notation for 5-hydroxypentyl 5-amino-2-fluorobenzoate?
The canonical SMILES for 5-hydroxypentyl 5-amino-2-fluorobenzoate is Nc1ccc(F)c(C(=O)OCCCCCO)c1.
What is the InChIKey of 5-hydroxypentyl 5-amino-2-fluorobenzoate?
The InChIKey is RKFIPDIEOLCERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c13-11-5-4-9(14)8-10(11)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 5-amino-2-fluorobenzoate?
5-hydroxypentyl 5-amino-2-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 5-amino-2-fluorobenzoate is sourced from PubChem (CID 62227358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).