2-(azepan-2-yl)-5-fluorophenol

C12H16FNO — CID 107014696

IUPAC2-(azepan-2-yl)-5-fluorophenol
SMILESOc1cc(F)ccc1C1CCCCCN1
InChIInChI=1S/C12H16FNO/c13-9-5-6-10(12(15)8-9)11-4-2-1-3-7-14-11/h5-6,8,11,14-15H,1-4,7H2
InChIKeyIOGYSQMASCZJTR-UHFFFAOYSA-N
MW209.26 g/mol
LogP2.74
Rot. Bonds1

About 2-(azepan-2-yl)-5-fluorophenol

2-(azepan-2-yl)-5-fluorophenol (PubChem CID 107014696) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 2-(azepan-2-yl)-5-fluorophenol.

Molecular Properties

Compound Name2-(azepan-2-yl)-5-fluorophenol
PubChem CID107014696
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name2-(azepan-2-yl)-5-fluorophenol
SMILESOc1cc(F)ccc1C1CCCCCN1
InChIInChI=1S/C12H16FNO/c13-9-5-6-10(12(15)8-9)11-4-2-1-3-7-14-11/h5-6,8,11,14-15H,1-4,7H2
InChIKeyIOGYSQMASCZJTR-UHFFFAOYSA-N
XLogP2.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-piperidin-2-yl]benzene-1,3-diol;hydrochloride
CID 171195341
4-fluoro-2-pyrrolidin-2-ylphenol
CID 55283497
(2S)-2-(4-fluoro-2-methylphenyl)piperidine
CID 55278633
(2S)-2-(2-chloro-4-fluorophenyl)piperidine
CID 130642071
(2S)-2-(4-fluoro-2-methoxyphenyl)piperidine
CID 96773994
2-(4-fluoro-2-nitrophenyl)azepane
CID 113417343
(2S)-2-(2,5-difluorophenyl)pyrrolidine
CID 7176288
5-methyl-2-pyrrolidin-2-ylphenol
CID 55283329
[4-fluoro-2-[(2R)-pyrrolidin-2-yl]phenyl]methanol
CID 68912942
5-fluoro-2-[(3S)-morpholin-3-yl]phenol
CID 55262699
(2S)-2-(4-fluoro-2-nitrophenyl)piperidine
CID 131395482
3-[(2R)-piperidin-2-yl]benzene-1,2-diol
CID 130665742

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-5-fluorophenol?
The IUPAC name of 2-(azepan-2-yl)-5-fluorophenol (CID 107014696) is 2-(azepan-2-yl)-5-fluorophenol.
What is the SMILES notation for 2-(azepan-2-yl)-5-fluorophenol?
The canonical SMILES for 2-(azepan-2-yl)-5-fluorophenol is Oc1cc(F)ccc1C1CCCCCN1.
What is the InChIKey of 2-(azepan-2-yl)-5-fluorophenol?
The InChIKey is IOGYSQMASCZJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c13-9-5-6-10(12(15)8-9)11-4-2-1-3-7-14-11/h5-6,8,11,14-15H,1-4,7H2.
What are the key properties of 2-(azepan-2-yl)-5-fluorophenol?
2-(azepan-2-yl)-5-fluorophenol has a molecular weight of 209.26 g/mol, XLogP of 2.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-5-fluorophenol is sourced from PubChem (CID 107014696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).