(1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride

C13H19ClF3NOS — CID 171268865

IUPAC(1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride
SMILESCCCC[C@@H](O)[C@@H](N)c1ccc(SC(F)(F)F)cc1.Cl
InChIInChI=1S/C13H18F3NOS.ClH/c1-2-3-4-11(18)12(17)9-5-7-10(8-6-9)19-13(14,15)16;/h5-8,11-12,18H,2-4,17H2,1H3;1H/t11-,12+;/m1./s1
InChIKeyLEDPZUUFIWNHJU-LYCTWNKOSA-N
MW329.82 g/mol
LogP4.27
Rot. Bonds6

About (1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride

(1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride (PubChem CID 171268865) has the molecular formula C13H19ClF3NOS and a molecular weight of 329.82 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride
PubChem CID171268865
Molecular FormulaC13H19ClF3NOS
Molecular Weight329.82 g/mol
Exact Mass329.08
IUPAC Name(1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride
SMILESCCCC[C@@H](O)[C@@H](N)c1ccc(SC(F)(F)F)cc1.Cl
InChIInChI=1S/C13H18F3NOS.ClH/c1-2-3-4-11(18)12(17)9-5-7-10(8-6-9)19-13(14,15)16;/h5-8,11-12,18H,2-4,17H2,1H3;1H/t11-,12+;/m1./s1
InChIKeyLEDPZUUFIWNHJU-LYCTWNKOSA-N
XLogP4.27
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride
CID 171207247
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine
CID 171226819
(1S,2R)-1-amino-1-(4-iodophenyl)hexan-2-ol;hydrochloride
CID 171267629
(1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol
CID 171268854
3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol
CID 63894731
(1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride
CID 171270024
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride
CID 171263537
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
CID 171266833
(1S,2R)-2-amino-1-cyclopropyl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 171263172
4-[(1S,2R)-1-amino-2-hydroxypentyl]phenol
CID 171162104
(3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
CID 171207279

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride (CID 171268865) is (1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride is CCCC[C@@H](O)[C@@H](N)c1ccc(SC(F)(F)F)cc1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride?
The InChIKey is LEDPZUUFIWNHJU-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H18F3NOS.ClH/c1-2-3-4-11(18)12(17)9-5-7-10(8-6-9)19-13(14,15)16;/h5-8,11-12,18H,2-4,17H2,1H3;1H/t11-,12+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride has a molecular weight of 329.82 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride is sourced from PubChem (CID 171268865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).