2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol

C12H18FNO2 — CID 171266670

IUPAC2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1cccc(F)c1O
InChIInChI=1S/C12H18FNO2/c1-3-7(2)11(15)10(14)8-5-4-6-9(13)12(8)16/h4-7,10-11,15-16H,3,14H2,1-2H3/t7?,10-,11+/m0/s1
InChIKeyKHDMULDSKVJZAD-ZJVIIBSASA-N
MW227.28 g/mol
LogP1.94
Rot. Bonds4

About 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol

2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol (PubChem CID 171266670) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol
PubChem CID171266670
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1cccc(F)c1O
InChIInChI=1S/C12H18FNO2/c1-3-7(2)11(15)10(14)8-5-4-6-9(13)12(8)16/h4-7,10-11,15-16H,3,14H2,1-2H3/t7?,10-,11+/m0/s1
InChIKeyKHDMULDSKVJZAD-ZJVIIBSASA-N
XLogP1.94
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride
CID 171262416
2-(1-amino-2-methylpropyl)-6-fluorophenol
CID 55294236
2-[(1R,2S)-1-amino-2-hydroxypentyl]-6-fluorophenol;hydrochloride
CID 171260986
2-[(1R,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol
CID 171260987
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol
CID 171266743
2-[(1S)-1-aminopentyl]-6-fluorophenol
CID 171218437
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
CID 171264923
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-fluorophenol
CID 171260974
(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171231048
(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol
CID 171265293
2-[(1S)-1-aminopentyl]-6-fluorophenol;hydrochloride
CID 171218438
(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171201759

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol (CID 171266670) is 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol is CCC(C)[C@@H](O)[C@@H](N)c1cccc(F)c1O.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol?
The InChIKey is KHDMULDSKVJZAD-ZJVIIBSASA-N. The full InChI is InChI=1S/C12H18FNO2/c1-3-7(2)11(15)10(14)8-5-4-6-9(13)12(8)16/h4-7,10-11,15-16H,3,14H2,1-2H3/t7?,10-,11+/m0/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol?
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol has a molecular weight of 227.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol is sourced from PubChem (CID 171266670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).