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

C12H17F3N2S — CID 16774222

IUPACN',N'-dimethyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2S/c1-17(2)8-7-16-9-10-3-5-11(6-4-10)18-12(13,14)15/h3-6,16H,7-9H2,1-2H3
InChIKeyNBMOHONTACXXEZ-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.95
Rot. Bonds6

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

N',N'-dimethyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 16774222) has the molecular formula C12H17F3N2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
PubChem CID16774222
Molecular FormulaC12H17F3N2S
Molecular Weight278.34 g/mol
Exact Mass278.11
IUPAC NameN',N'-dimethyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2S/c1-17(2)8-7-16-9-10-3-5-11(6-4-10)18-12(13,14)15/h3-6,16H,7-9H2,1-2H3
InChIKeyNBMOHONTACXXEZ-UHFFFAOYSA-N
XLogP2.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine (CID 16774222) is N',N'-dimethyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine is CN(C)CCNCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N',N'-dimethyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is NBMOHONTACXXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2S/c1-17(2)8-7-16-9-10-3-5-11(6-4-10)18-12(13,14)15/h3-6,16H,7-9H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 278.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 16774222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).