N'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride

C11H17Cl2F3N2S — CID 69275084

IUPACN'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCCNCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H15F3N2S.2ClH/c12-11(13,14)9-1-3-10(4-2-9)17-8-7-16-6-5-15;;/h1-4,16H,5-8,15H2;2*1H
InChIKeySZPKWHHSMRVVGF-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.19
Rot. Bonds6

About N'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride

N'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride (PubChem CID 69275084) has the molecular formula C11H17Cl2F3N2S and a molecular weight of 337.24 g/mol. Its IUPAC name is N'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride
PubChem CID69275084
Molecular FormulaC11H17Cl2F3N2S
Molecular Weight337.24 g/mol
Exact Mass336.04
IUPAC NameN'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCCNCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H15F3N2S.2ClH/c12-11(13,14)9-1-3-10(4-2-9)17-8-7-16-6-5-15;;/h1-4,16H,5-8,15H2;2*1H
InChIKeySZPKWHHSMRVVGF-UHFFFAOYSA-N
XLogP3.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.19
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

N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride
CID 69273866
N'-(2-phenylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
CID 11708797
N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride
CID 45261767
1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene
CID 154202846
1-heptylsulfanyl-4-(trifluoromethyl)benzene
CID 167002826
5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine
CID 113327389
N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine
CID 63517424
11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid
CID 68913121
N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine
CID 63515460
N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine
CID 63515463
N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline
CID 63516291
N-[2-(4-chlorophenyl)sulfanylethyl]hexan-1-amine
CID 60661954

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride (CID 69275084) is N'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride is Cl.Cl.NCCNCCSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride?
The InChIKey is SZPKWHHSMRVVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2S.2ClH/c12-11(13,14)9-1-3-10(4-2-9)17-8-7-16-6-5-15;;/h1-4,16H,5-8,15H2;2*1H.
What are the key properties of N'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride?
N'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride has a molecular weight of 337.24 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 69275084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).