(2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride

C13H19ClF3NOS — CID 87876037

IUPAC(2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride
SMILESCl.N[C@@H](CS)CCCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS.ClH/c14-13(15,16)10-4-6-12(7-5-10)18-8-2-1-3-11(17)9-19;/h4-7,11,19H,1-3,8-9,17H2;1H/t11-;/m1./s1
InChIKeyGNYDFQPZGHMNCH-RFVHGSKJSA-N
MW329.81 g/mol
LogP3.93
Rot. Bonds7

About (2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride

(2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride (PubChem CID 87876037) has the molecular formula C13H19ClF3NOS and a molecular weight of 329.81 g/mol. Its IUPAC name is (2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride
PubChem CID87876037
Molecular FormulaC13H19ClF3NOS
Molecular Weight329.81 g/mol
Exact Mass329.08
IUPAC Name(2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride
SMILESCl.N[C@@H](CS)CCCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS.ClH/c14-13(15,16)10-4-6-12(7-5-10)18-8-2-1-3-11(17)9-19;/h4-7,11,19H,1-3,8-9,17H2;1H/t11-;/m1./s1
InChIKeyGNYDFQPZGHMNCH-RFVHGSKJSA-N
XLogP3.93
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride
CID 18435857
2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 10220869
(2S)-2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 87876325
(2R)-2-amino-7-phenoxyheptane-1-thiol
CID 87875923
4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile
CID 87875753
N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride
CID 18458162
12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol
CID 101110834
5-[4-(trifluoromethyl)phenoxy]pentanethioamide
CID 54966496
N-[4-[(5S)-5-amino-6-sulfanylhexoxy]phenyl]acetamide
CID 87875819
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
1-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 54001811
2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol
CID 100945989

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride?
The IUPAC name of (2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride (CID 87876037) is (2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride.
What is the SMILES notation for (2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride?
The canonical SMILES for (2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride is Cl.N[C@@H](CS)CCCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride?
The InChIKey is GNYDFQPZGHMNCH-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H18F3NOS.ClH/c14-13(15,16)10-4-6-12(7-5-10)18-8-2-1-3-11(17)9-19;/h4-7,11,19H,1-3,8-9,17H2;1H/t11-;/m1./s1.
What are the key properties of (2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride?
(2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride has a molecular weight of 329.81 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride is sourced from PubChem (CID 87876037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).