(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride

C12H18ClF3N2S — CID 171226808

IUPAC(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@H](N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2S.ClH/c13-12(14,15)18-10-6-4-9(5-7-10)11(17)3-1-2-8-16;/h4-7,11H,1-3,8,16-17H2;1H/t11-;/m0./s1
InChIKeyGINQPLMMAFVGFE-MERQFXBCSA-N
MW314.80 g/mol
LogP3.85
Rot. Bonds6

About (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride

(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride (PubChem CID 171226808) has the molecular formula C12H18ClF3N2S and a molecular weight of 314.80 g/mol. Its IUPAC name is (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
PubChem CID171226808
Molecular FormulaC12H18ClF3N2S
Molecular Weight314.80 g/mol
Exact Mass314.08
IUPAC Name(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@H](N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2S.ClH/c13-12(14,15)18-10-6-4-9(5-7-10)11(17)3-1-2-8-16;/h4-7,11H,1-3,8,16-17H2;1H/t11-;/m0./s1
InChIKeyGINQPLMMAFVGFE-MERQFXBCSA-N
XLogP3.85
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171226802
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butan-1-amine
CID 171207253
(3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
CID 171207279
(1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine
CID 171207274
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171231380
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171222149
(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171229067
(1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171218575
(1R)-1-(3,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171210029

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride (CID 171226808) is (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride is Cl.NCCCC[C@H](N)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride?
The InChIKey is GINQPLMMAFVGFE-MERQFXBCSA-N. The full InChI is InChI=1S/C12H17F3N2S.ClH/c13-12(14,15)18-10-6-4-9(5-7-10)11(17)3-1-2-8-16;/h4-7,11H,1-3,8,16-17H2;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride?
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride has a molecular weight of 314.80 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171226808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).