(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride

C12H18ClF3N2S — CID 171231380

IUPAC(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@H](N)c1ccccc1SC(F)(F)F
InChIInChI=1S/C12H17F3N2S.ClH/c13-12(14,15)18-11-7-2-1-5-9(11)10(17)6-3-4-8-16;/h1-2,5,7,10H,3-4,6,8,16-17H2;1H/t10-;/m0./s1
InChIKeyMMWYZLQGHHLDIK-PPHPATTJSA-N
MW314.80 g/mol
LogP3.85
Rot. Bonds6

About (1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride

(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride (PubChem CID 171231380) has the molecular formula C12H18ClF3N2S and a molecular weight of 314.80 g/mol. Its IUPAC name is (1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
PubChem CID171231380
Molecular FormulaC12H18ClF3N2S
Molecular Weight314.80 g/mol
Exact Mass314.08
IUPAC Name(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@H](N)c1ccccc1SC(F)(F)F
InChIInChI=1S/C12H17F3N2S.ClH/c13-12(14,15)18-11-7-2-1-5-9(11)10(17)6-3-4-8-16;/h1-2,5,7,10H,3-4,6,8,16-17H2;1H/t10-;/m0./s1
InChIKeyMMWYZLQGHHLDIK-PPHPATTJSA-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

(1S)-2-fluoro-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride
CID 171211767
(1R)-1-(2-tert-butylsulfanylphenyl)butane-1,4-diamine
CID 171214856
(1R)-1-[2-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171211776
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171226808
(1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride
CID 171231397
(1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine
CID 171234486
(1R)-1-(3-bromo-2-fluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171203680
(1R)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine
CID 171211790
2-(1,6-diaminohexyl)phenol
CID 19366084
(1R)-1-(3-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171203806
(4R)-4-amino-4-(2-tert-butylsulfanylphenyl)butan-1-ol
CID 171214909
ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171231427

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride (CID 171231380) is (1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride is Cl.NCCCC[C@H](N)c1ccccc1SC(F)(F)F.
What is the InChIKey of (1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride?
The InChIKey is MMWYZLQGHHLDIK-PPHPATTJSA-N. The full InChI is InChI=1S/C12H17F3N2S.ClH/c13-12(14,15)18-11-7-2-1-5-9(11)10(17)6-3-4-8-16;/h1-2,5,7,10H,3-4,6,8,16-17H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride?
(1S)-1-[2-(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-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171231380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).