2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol

C12H18FNO2 — CID 171260987

IUPAC2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol
SMILESCCCC[C@H](O)[C@H](N)c1cccc(F)c1O
InChIInChI=1S/C12H18FNO2/c1-2-3-7-10(15)11(14)8-5-4-6-9(13)12(8)16/h4-6,10-11,15-16H,2-3,7,14H2,1H3/t10-,11+/m0/s1
InChIKeyDTGKGEXHXSDDDE-WDEREUQCSA-N
MW227.28 g/mol
LogP2.08
Rot. Bonds5

About 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol

2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol (PubChem CID 171260987) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol
PubChem CID171260987
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol
SMILESCCCC[C@H](O)[C@H](N)c1cccc(F)c1O
InChIInChI=1S/C12H18FNO2/c1-2-3-7-10(15)11(14)8-5-4-6-9(13)12(8)16/h4-6,10-11,15-16H,2-3,7,14H2,1H3/t10-,11+/m0/s1
InChIKeyDTGKGEXHXSDDDE-WDEREUQCSA-N
XLogP2.08
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol 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

2-[(1R,2S)-1-amino-2-hydroxypentyl]-6-fluorophenol;hydrochloride
CID 171260986
2-[(1S)-1-aminopentyl]-6-fluorophenol
CID 171218437
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol
CID 171267578
2-[(1S)-1-aminopentyl]-6-fluorophenol;hydrochloride
CID 171218438
(1S,2R)-1-amino-1-(3-fluoro-2-methoxyphenyl)hexan-2-ol;hydrochloride
CID 171267207
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol
CID 171266670
2-(1-amino-2-methylpropyl)-6-fluorophenol
CID 55294236
(1R,2S)-1-amino-1-(2-fluoro-5-iodophenyl)hexan-2-ol;hydrochloride
CID 171266085
2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol
CID 171261389
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171263245
(1S,2R)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171268919
(1S,2R)-1-amino-1-(1H-indol-4-yl)hexan-2-ol
CID 171268241

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol (CID 171260987) is 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol is CCCC[C@H](O)[C@H](N)c1cccc(F)c1O.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol?
The InChIKey is DTGKGEXHXSDDDE-WDEREUQCSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-2-3-7-10(15)11(14)8-5-4-6-9(13)12(8)16/h4-6,10-11,15-16H,2-3,7,14H2,1H3/t10-,11+/m0/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol?
2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol has a molecular weight of 227.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol is sourced from PubChem (CID 171260987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).