N'-[5-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine

C11H18F3N3 — CID 155416878

IUPACN'-[5-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine
SMILESCCC1=CC(C(F)(F)F)CN=C1NCCNC
InChIInChI=1S/C11H18F3N3/c1-3-8-6-9(11(12,13)14)7-17-10(8)16-5-4-15-2/h6,9,15H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyZUBKMWGDCJRKRN-UHFFFAOYSA-N
MW249.28 g/mol
LogP1.72
Rot. Bonds4

About N'-[5-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine

N'-[5-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine (PubChem CID 155416878) has the molecular formula C11H18F3N3 and a molecular weight of 249.28 g/mol. Its IUPAC name is N'-[5-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine
PubChem CID155416878
Molecular FormulaC11H18F3N3
Molecular Weight249.28 g/mol
Exact Mass249.15
IUPAC NameN'-[5-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine
SMILESCCC1=CC(C(F)(F)F)CN=C1NCCNC
InChIInChI=1S/C11H18F3N3/c1-3-8-6-9(11(12,13)14)7-17-10(8)16-5-4-15-2/h6,9,15H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyZUBKMWGDCJRKRN-UHFFFAOYSA-N
XLogP1.72
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.72
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-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[5-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine (CID 155416878) is N'-[5-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[5-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[5-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine is CCC1=CC(C(F)(F)F)CN=C1NCCNC.
What is the InChIKey of N'-[5-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine?
The InChIKey is ZUBKMWGDCJRKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3/c1-3-8-6-9(11(12,13)14)7-17-10(8)16-5-4-15-2/h6,9,15H,3-5,7H2,1-2H3,(H,16,17).
What are the key properties of N'-[5-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine?
N'-[5-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine has a molecular weight of 249.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-ethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 155416878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).