2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride

C13H21ClFNO2 — CID 171261014

IUPAC2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride
SMILESCC(C)CC[C@H](O)[C@H](N)c1cc(F)ccc1O.Cl
InChIInChI=1S/C13H20FNO2.ClH/c1-8(2)3-5-12(17)13(15)10-7-9(14)4-6-11(10)16;/h4,6-8,12-13,16-17H,3,5,15H2,1-2H3;1H/t12-,13+;/m0./s1
InChIKeySLLMOGQBPHESPC-JHEYCYPBSA-N
MW277.77 g/mol
LogP2.75
Rot. Bonds5

About 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride

2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride (PubChem CID 171261014) has the molecular formula C13H21ClFNO2 and a molecular weight of 277.77 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride
PubChem CID171261014
Molecular FormulaC13H21ClFNO2
Molecular Weight277.77 g/mol
Exact Mass277.12
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride
SMILESCC(C)CC[C@H](O)[C@H](N)c1cc(F)ccc1O.Cl
InChIInChI=1S/C13H20FNO2.ClH/c1-8(2)3-5-12(17)13(15)10-7-9(14)4-6-11(10)16;/h4,6-8,12-13,16-17H,3,5,15H2,1-2H3;1H/t12-,13+;/m0./s1
InChIKeySLLMOGQBPHESPC-JHEYCYPBSA-N
XLogP2.75
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 52.75
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

(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261573
(1S,2R)-1-amino-1-(2,4-difluorophenyl)-5-methylhexan-2-ol
CID 171266705
(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol
CID 171261572
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol
CID 171262543
(1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride
CID 171268190
(1S,2R)-1-amino-1-(5-fluoro-2-nitrophenyl)-5-methylhexan-2-ol
CID 171268403
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride
CID 171260784
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261683
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171267294
2-(1,2-diaminobutyl)-4-fluorophenol
CID 130898716
2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride
CID 171266478
2-[(1S)-1-aminobutyl]-4-fluorophenol;hydrochloride
CID 162344095

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride (CID 171261014) is 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride is CC(C)CC[C@H](O)[C@H](N)c1cc(F)ccc1O.Cl.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride?
The InChIKey is SLLMOGQBPHESPC-JHEYCYPBSA-N. The full InChI is InChI=1S/C13H20FNO2.ClH/c1-8(2)3-5-12(17)13(15)10-7-9(14)4-6-11(10)16;/h4,6-8,12-13,16-17H,3,5,15H2,1-2H3;1H/t12-,13+;/m0./s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride?
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride has a molecular weight of 277.77 g/mol, XLogP of 2.75, 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-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride is sourced from PubChem (CID 171261014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).