N'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine

C10H13F3N2S — CID 60887178

IUPACN'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
SMILESNCCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H13F3N2S/c11-10(12,13)16-9-3-1-8(2-4-9)7-15-6-5-14/h1-4,15H,5-7,14H2
InChIKeyQWVMRSROZXYBKT-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.35
Rot. Bonds5

About N'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine

N'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 60887178) has the molecular formula C10H13F3N2S and a molecular weight of 250.29 g/mol. Its IUPAC name is N'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
PubChem CID60887178
Molecular FormulaC10H13F3N2S
Molecular Weight250.29 g/mol
Exact Mass250.08
IUPAC NameN'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
SMILESNCCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H13F3N2S/c11-10(12,13)16-9-3-1-8(2-4-9)7-15-6-5-14/h1-4,15H,5-7,14H2
InChIKeyQWVMRSROZXYBKT-UHFFFAOYSA-N
XLogP2.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.35
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-methyl(2-(4-(trifluoromethyl)phenylthio)phenyl)methanamine
CID 44568750
1-[4-(trifluoromethylsulfanyl)phenyl]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 145978898
4-(Trifluoromethylthio)benzylamine
CID 2777875
Butyl({[4-(methylsulfanyl)phenyl]methyl})amine hydrochloride
CID 11957137
N,N-dimethyl-N'-[4-(methylthio)benzyl]-1,3-propanediamine dihydrochloride
CID 12004664
N,N'-bis[3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propyl]propane-1,3-diamine
CID 45271271
(2-((Trifluoromethyl)sulfanyl)phenyl)methanamine
CID 2777871
N-ethyl-4-methylsulfanyl-benzenecarbothioamide
CID 3003316
N-ethyl-4-ethylsulfanyl-benzenecarbothioamide
CID 3003319
4-allylsulfanyl-N-ethyl-benzenecarbothioamide
CID 3003328
N-[4-(Methylthio)benzyl]cyclopropanamine hydrochloride
CID 11957126
1-phenyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 28435445

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine (CID 60887178) is N'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine is NCCNCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is QWVMRSROZXYBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2S/c11-10(12,13)16-9-3-1-8(2-4-9)7-15-6-5-14/h1-4,15H,5-7,14H2.
What are the key properties of N'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine?
N'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 250.29 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 60887178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).