N'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine

C8H11F3N2S — CID 70458590

IUPACN'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine
SMILESNCCNCc1ccc(C(F)(F)F)s1
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)7-2-1-6(14-7)5-13-4-3-12/h1-2,13H,3-5,12H2
InChIKeyMQDWGEBUZSNRAS-UHFFFAOYSA-N
MW224.25 g/mol
LogP1.82
Rot. Bonds4

About N'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine

N'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine (PubChem CID 70458590) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is N'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine
PubChem CID70458590
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC NameN'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine
SMILESNCCNCc1ccc(C(F)(F)F)s1
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)7-2-1-6(14-7)5-13-4-3-12/h1-2,13H,3-5,12H2
InChIKeyMQDWGEBUZSNRAS-UHFFFAOYSA-N
XLogP1.82
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of N'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine (CID 70458590) is N'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine is NCCNCc1ccc(C(F)(F)F)s1.
What is the InChIKey of N'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine?
The InChIKey is MQDWGEBUZSNRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c9-8(10,11)7-2-1-6(14-7)5-13-4-3-12/h1-2,13H,3-5,12H2.
What are the key properties of N'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine?
N'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine has a molecular weight of 224.25 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 70458590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).