N'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine

C8H13F3N4 — CID 70458140

IUPACN'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine
SMILESNCCNCc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C8H13F3N4/c9-8(10,11)6-15-4-1-7(14-15)5-13-3-2-12/h1,4,13H,2-3,5-6,12H2
InChIKeyWVSSBFMUUKPFGS-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.49
Rot. Bonds5

About N'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine

N'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine (PubChem CID 70458140) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is N'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine
PubChem CID70458140
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC NameN'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine
SMILESNCCNCc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C8H13F3N4/c9-8(10,11)6-15-4-1-7(14-15)5-13-3-2-12/h1,4,13H,2-3,5-6,12H2
InChIKeyWVSSBFMUUKPFGS-UHFFFAOYSA-N
XLogP0.49
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine (CID 70458140) is N'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine is NCCNCc1ccn(CC(F)(F)F)n1.
What is the InChIKey of N'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine?
The InChIKey is WVSSBFMUUKPFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c9-8(10,11)6-15-4-1-7(14-15)5-13-3-2-12/h1,4,13H,2-3,5-6,12H2.
What are the key properties of N'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine?
N'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine has a molecular weight of 222.21 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 70458140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).