N',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine

C20H25F3N2S — CID 59066637

IUPACN',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine
SMILESCN(C)CCCCNCc1ccccc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N2S/c1-25(2)13-6-5-12-24-15-16-8-3-4-11-19(16)26-18-10-7-9-17(14-18)20(21,22)23/h3-4,7-11,14,24H,5-6,12-13,15H2,1-2H3
InChIKeyOBHLRPUEKBTBTD-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.29
Rot. Bonds9

About N',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine

N',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine (PubChem CID 59066637) has the molecular formula C20H25F3N2S and a molecular weight of 382.50 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine
PubChem CID59066637
Molecular FormulaC20H25F3N2S
Molecular Weight382.50 g/mol
Exact Mass382.17
IUPAC NameN',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine
SMILESCN(C)CCCCNCc1ccccc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N2S/c1-25(2)13-6-5-12-24-15-16-8-3-4-11-19(16)26-18-10-7-9-17(14-18)20(21,22)23/h3-4,7-11,14,24H,5-6,12-13,15H2,1-2H3
InChIKeyOBHLRPUEKBTBTD-UHFFFAOYSA-N
XLogP5.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.29
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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Related Compounds

N-[[2-(2,4-dichlorophenyl)sulfanylphenyl]methyl]-N',N'-dimethylbutane-1,4-diamine
CID 59066651
2-[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetate
CID 6947877
N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfanylmethanamine
CID 170424534
N',N'-dimethyl-N-[3-[3-(trifluoromethyl)phenoxy]propyl]ethane-1,2-diamine
CID 2966014
N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 91610944
1-[2-(3-chlorophenyl)sulfanylphenyl]-N-methylmethanamine
CID 63808082
N-[(2-phenylsulfanylphenyl)methyl]ethanamine
CID 21402704
2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline
CID 10828902
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
CID 60683062
N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 107951105
2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol
CID 168972902
bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride
CID 172885426

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine?
The IUPAC name of N',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine (CID 59066637) is N',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine?
The canonical SMILES for N',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine is CN(C)CCCCNCc1ccccc1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of N',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine?
The InChIKey is OBHLRPUEKBTBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2S/c1-25(2)13-6-5-12-24-15-16-8-3-4-11-19(16)26-18-10-7-9-17(14-18)20(21,22)23/h3-4,7-11,14,24H,5-6,12-13,15H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine?
N',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine has a molecular weight of 382.50 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]butane-1,4-diamine is sourced from PubChem (CID 59066637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).