2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride

C14H19ClF3NOS — CID 171255592

IUPAC2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride
SMILESCl.N[C@H](c1cc(SC(F)(F)F)ccc1O)C1CCCCC1
InChIInChI=1S/C14H18F3NOS.ClH/c15-14(16,17)20-10-6-7-12(19)11(8-10)13(18)9-4-2-1-3-5-9;/h6-9,13,19H,1-5,18H2;1H/t13-;/m0./s1
InChIKeyIHCFEBLRAWOYJI-ZOWNYOTGSA-N
MW341.83 g/mol
LogP5.01
Rot. Bonds3

About 2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride

2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride (PubChem CID 171255592) has the molecular formula C14H19ClF3NOS and a molecular weight of 341.83 g/mol. Its IUPAC name is 2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride
PubChem CID171255592
Molecular FormulaC14H19ClF3NOS
Molecular Weight341.83 g/mol
Exact Mass341.08
IUPAC Name2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride
SMILESCl.N[C@H](c1cc(SC(F)(F)F)ccc1O)C1CCCCC1
InChIInChI=1S/C14H18F3NOS.ClH/c15-14(16,17)20-10-6-7-12(19)11(8-10)13(18)9-4-2-1-3-5-9;/h6-9,13,19H,1-5,18H2;1H/t13-;/m0./s1
InChIKeyIHCFEBLRAWOYJI-ZOWNYOTGSA-N
XLogP5.01
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.83
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride
CID 171258942
2-[(R)-amino(cyclohexyl)methyl]-4-(trifluoromethyl)phenol;hydrochloride
CID 171258089
2-[(R)-amino(cyclopentyl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210144
(R)-cyclohexyl-[2-(trifluoromethylsulfanyl)phenyl]methanamine;hydrochloride
CID 171211805
2-[(S)-amino(cyclobutyl)methyl]-4-chlorophenol;hydrochloride
CID 171217140
2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171255563
2-[(S)-amino(cyclopentyl)methyl]phenol
CID 130665653
2-[(R)-amino(cyclobutyl)methyl]-4-methylphenol
CID 130715159
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171255605
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171258949
(S)-cyclobutyl-[2-(trifluoromethylsulfanyl)phenyl]methanamine
CID 171231404
2-[(S)-amino(cyclobutyl)methyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
CID 171233674

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride (CID 171255592) is 2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride is Cl.N[C@H](c1cc(SC(F)(F)F)ccc1O)C1CCCCC1.
What is the InChIKey of 2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride?
The InChIKey is IHCFEBLRAWOYJI-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H18F3NOS.ClH/c15-14(16,17)20-10-6-7-12(19)11(8-10)13(18)9-4-2-1-3-5-9;/h6-9,13,19H,1-5,18H2;1H/t13-;/m0./s1.
What are the key properties of 2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride?
2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride has a molecular weight of 341.83 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride is sourced from PubChem (CID 171255592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).