N'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine

C13H15F3N4S — CID 75428259

IUPACN'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESCC(NCCNc1nccc(C(F)(F)F)n1)c1cccs1
InChIInChI=1S/C13H15F3N4S/c1-9(10-3-2-8-21-10)17-6-7-19-12-18-5-4-11(20-12)13(14,15)16/h2-5,8-9,17H,6-7H2,1H3,(H,18,19,20)
InChIKeyUCVCYKJQKWVMSQ-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.32
Rot. Bonds6

About N'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine

N'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine (PubChem CID 75428259) has the molecular formula C13H15F3N4S and a molecular weight of 316.35 g/mol. Its IUPAC name is N'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
PubChem CID75428259
Molecular FormulaC13H15F3N4S
Molecular Weight316.35 g/mol
Exact Mass316.10
IUPAC NameN'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESCC(NCCNc1nccc(C(F)(F)F)n1)c1cccs1
InChIInChI=1S/C13H15F3N4S/c1-9(10-3-2-8-21-10)17-6-7-19-12-18-5-4-11(20-12)13(14,15)16/h2-5,8-9,17H,6-7H2,1H3,(H,18,19,20)
InChIKeyUCVCYKJQKWVMSQ-UHFFFAOYSA-N
XLogP3.32
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethyl)-N-(2,2,3-trimethylbutyl)pyrimidin-2-amine
CID 102609044
2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111775491
N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 115586276
1-phenyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethanol
CID 2795915
N'-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,5-diamine
CID 107323566
3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine
CID 81398667
N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 106845038
2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 104683281
1-thiophen-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 115710733
5,5,5-trifluoro-N-(1-thiophen-2-ylethyl)pentan-1-amine
CID 115516778
N-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-amine
CID 2796113
N'-methyl-N-(1-thiophen-2-ylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62561217

Frequently Asked Questions

What is the IUPAC name of N'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine (CID 75428259) is N'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine is CC(NCCNc1nccc(C(F)(F)F)n1)c1cccs1.
What is the InChIKey of N'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
The InChIKey is UCVCYKJQKWVMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4S/c1-9(10-3-2-8-21-10)17-6-7-19-12-18-5-4-11(20-12)13(14,15)16/h2-5,8-9,17H,6-7H2,1H3,(H,18,19,20).
What are the key properties of N'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
N'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine has a molecular weight of 316.35 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 75428259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).