(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride

C13H19ClF3NS — CID 171207247

IUPAC(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride
SMILESCCCCC[C@@H](N)c1ccc(SC(F)(F)F)cc1.Cl
InChIInChI=1S/C13H18F3NS.ClH/c1-2-3-4-5-12(17)10-6-8-11(9-7-10)18-13(14,15)16;/h6-9,12H,2-5,17H2,1H3;1H/t12-;/m1./s1
InChIKeyURRORFDJZTYPRY-UTONKHPSSA-N
MW313.82 g/mol
LogP5.30
Rot. Bonds6

About (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride

(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride (PubChem CID 171207247) has the molecular formula C13H19ClF3NS and a molecular weight of 313.82 g/mol. Its IUPAC name is (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride
PubChem CID171207247
Molecular FormulaC13H19ClF3NS
Molecular Weight313.82 g/mol
Exact Mass313.09
IUPAC Name(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride
SMILESCCCCC[C@@H](N)c1ccc(SC(F)(F)F)cc1.Cl
InChIInChI=1S/C13H18F3NS.ClH/c1-2-3-4-5-12(17)10-6-8-11(9-7-10)18-13(14,15)16;/h6-9,12H,2-5,17H2,1H3;1H/t12-;/m1./s1
InChIKeyURRORFDJZTYPRY-UTONKHPSSA-N
XLogP5.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.82
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine
CID 171226819
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171226808
(1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine
CID 171207274
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
(1R)-1-[4-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171199061
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butan-1-amine
CID 171207253
(1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride
CID 171268865
(3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
CID 171207279
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171226802
1-(4-methylsulfanylphenyl)pentan-1-amine;hydrochloride
CID 86262911
(1S)-1-(4-tert-butylphenyl)hexan-1-amine
CID 28979853
1-phenylhexan-1-amine;hydrochloride
CID 3033249

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride (CID 171207247) is (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride is CCCCC[C@@H](N)c1ccc(SC(F)(F)F)cc1.Cl.
What is the InChIKey of (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride?
The InChIKey is URRORFDJZTYPRY-UTONKHPSSA-N. The full InChI is InChI=1S/C13H18F3NS.ClH/c1-2-3-4-5-12(17)10-6-8-11(9-7-10)18-13(14,15)16;/h6-9,12H,2-5,17H2,1H3;1H/t12-;/m1./s1.
What are the key properties of (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride?
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride has a molecular weight of 313.82 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride is sourced from PubChem (CID 171207247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).