N'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine

C13H20F3N5 — CID 118987451

IUPACN'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine
SMILESCN(CCN)CC1NNNC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H20F3N5/c1-21(6-5-17)8-11-12(19-20-18-11)9-3-2-4-10(7-9)13(14,15)16/h2-4,7,11-12,18-20H,5-6,8,17H2,1H3
InChIKeyHOOVBEPPORNIHX-UHFFFAOYSA-N
MW303.33 g/mol
LogP0.62
Rot. Bonds5

About N'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine

N'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine (PubChem CID 118987451) has the molecular formula C13H20F3N5 and a molecular weight of 303.33 g/mol. Its IUPAC name is N'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine
PubChem CID118987451
Molecular FormulaC13H20F3N5
Molecular Weight303.33 g/mol
Exact Mass303.17
IUPAC NameN'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine
SMILESCN(CCN)CC1NNNC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H20F3N5/c1-21(6-5-17)8-11-12(19-20-18-11)9-3-2-4-10(7-9)13(14,15)16/h2-4,7,11-12,18-20H,5-6,8,17H2,1H3
InChIKeyHOOVBEPPORNIHX-UHFFFAOYSA-N
XLogP0.62
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine (CID 118987451) is N'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine is CN(CCN)CC1NNNC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is HOOVBEPPORNIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5/c1-21(6-5-17)8-11-12(19-20-18-11)9-3-2-4-10(7-9)13(14,15)16/h2-4,7,11-12,18-20H,5-6,8,17H2,1H3.
What are the key properties of N'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine?
N'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 303.33 g/mol, XLogP of 0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-[[5-[3-(trifluoromethyl)phenyl]triazolidin-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 118987451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).