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

C15H21ClF3NO3 — CID 171269839

IUPAC2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESCl.N[C@@H](c1cc(OC(F)(F)F)ccc1O)[C@H](O)C1CCCCC1
InChIInChI=1S/C15H20F3NO3.ClH/c16-15(17,18)22-10-6-7-12(20)11(8-10)13(19)14(21)9-4-2-1-3-5-9;/h6-9,13-14,20-21H,1-5,19H2;1H/t13-,14+;/m0./s1
InChIKeyOQGPAXWNVGVLKP-LMRHVHIWSA-N
MW355.78 g/mol
LogP3.65
Rot. Bonds4

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

2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride (PubChem CID 171269839) has the molecular formula C15H21ClF3NO3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride
PubChem CID171269839
Molecular FormulaC15H21ClF3NO3
Molecular Weight355.78 g/mol
Exact Mass355.12
IUPAC Name2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESCl.N[C@@H](c1cc(OC(F)(F)F)ccc1O)[C@H](O)C1CCCCC1
InChIInChI=1S/C15H20F3NO3.ClH/c16-15(17,18)22-10-6-7-12(20)11(8-10)13(19)14(21)9-4-2-1-3-5-9;/h6-9,13-14,20-21H,1-5,19H2;1H/t13-,14+;/m0./s1
InChIKeyOQGPAXWNVGVLKP-LMRHVHIWSA-N
XLogP3.65
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol
CID 171264157
2-[(R)-amino(cyclopentyl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210144
(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171266272
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride
CID 171261853
(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol
CID 171266271
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride
CID 171261002
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol
CID 171267534
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171264169
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171269844
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
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol
CID 171264165

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The IUPAC name of 2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride (CID 171269839) is 2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride is Cl.N[C@@H](c1cc(OC(F)(F)F)ccc1O)[C@H](O)C1CCCCC1.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The InChIKey is OQGPAXWNVGVLKP-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H20F3NO3.ClH/c16-15(17,18)22-10-6-7-12(20)11(8-10)13(19)14(21)9-4-2-1-3-5-9;/h6-9,13-14,20-21H,1-5,19H2;1H/t13-,14+;/m0./s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride?
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride has a molecular weight of 355.78 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride is sourced from PubChem (CID 171269839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).