2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride

C14H21ClFNO2 — CID 171261002

IUPAC2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride
SMILESCl.N[C@H](c1cc(F)ccc1O)[C@@H](O)C1CCCCC1
InChIInChI=1S/C14H20FNO2.ClH/c15-10-6-7-12(17)11(8-10)13(16)14(18)9-4-2-1-3-5-9;/h6-9,13-14,17-18H,1-5,16H2;1H/t13-,14+;/m1./s1
InChIKeyJGGBEDTZLYARPQ-DFQHDRSWSA-N
MW289.78 g/mol
LogP2.89
Rot. Bonds3

About 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride

2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride (PubChem CID 171261002) has the molecular formula C14H21ClFNO2 and a molecular weight of 289.78 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride
PubChem CID171261002
Molecular FormulaC14H21ClFNO2
Molecular Weight289.78 g/mol
Exact Mass289.12
IUPAC Name2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride
SMILESCl.N[C@H](c1cc(F)ccc1O)[C@@H](O)C1CCCCC1
InChIInChI=1S/C14H20FNO2.ClH/c15-10-6-7-12(17)11(8-10)13(16)14(18)9-4-2-1-3-5-9;/h6-9,13-14,17-18H,1-5,16H2;1H/t13-,14+;/m1./s1
InChIKeyJGGBEDTZLYARPQ-DFQHDRSWSA-N
XLogP2.89
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.89
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-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
CID 171261378
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol
CID 171267061
(1R,2S)-2-amino-1-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)ethanol;hydrochloride
CID 171268203
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
CID 171261376
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171269839
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol
CID 171261375
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol
CID 171267059
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride
CID 171261853
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol;hydrochloride
CID 171168246
(1S,2R)-2-amino-1-cyclopropyl-2-(5-fluoro-2-methylphenyl)ethanol;hydrochloride
CID 171262268
(1R,2S)-2-amino-1-cyclopropyl-2-(5-fluoro-2-methylphenyl)ethanol;hydrochloride
CID 171267945
(1S,2R)-2-amino-1-cyclopentyl-2-(2,3,5-trifluorophenyl)ethanol;hydrochloride
CID 171262501

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride (CID 171261002) is 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride is Cl.N[C@H](c1cc(F)ccc1O)[C@@H](O)C1CCCCC1.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride?
The InChIKey is JGGBEDTZLYARPQ-DFQHDRSWSA-N. The full InChI is InChI=1S/C14H20FNO2.ClH/c15-10-6-7-12(17)11(8-10)13(16)14(18)9-4-2-1-3-5-9;/h6-9,13-14,17-18H,1-5,16H2;1H/t13-,14+;/m1./s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride?
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride has a molecular weight of 289.78 g/mol, XLogP of 2.89, 3 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-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride is sourced from PubChem (CID 171261002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).