2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine

C11H16F3N3 — CID 54947943

IUPAC2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine
SMILESCCN(Cc1ccncc1)C(CN)C(F)(F)F
InChIInChI=1S/C11H16F3N3/c1-2-17(10(7-15)11(12,13)14)8-9-3-5-16-6-4-9/h3-6,10H,2,7-8,15H2,1H3
InChIKeyLBATVQIKVLYMMP-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.79
Rot. Bonds5

About 2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine

2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine (PubChem CID 54947943) has the molecular formula C11H16F3N3 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine
PubChem CID54947943
Molecular FormulaC11H16F3N3
Molecular Weight247.26 g/mol
Exact Mass247.13
IUPAC Name2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine
SMILESCCN(Cc1ccncc1)C(CN)C(F)(F)F
InChIInChI=1S/C11H16F3N3/c1-2-17(10(7-15)11(12,13)14)8-9-3-5-16-6-4-9/h3-6,10H,2,7-8,15H2,1H3
InChIKeyLBATVQIKVLYMMP-UHFFFAOYSA-N
XLogP1.79
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-phenyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 61450546
N-ethyl-1-(4-ethylphenyl)-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 61450895
1-cyclopropyl-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 61450542
2-N,3,3-trimethyl-2-N-(pyridin-4-ylmethyl)butane-1,2-diamine
CID 61324758
1-cyclopentyl-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 55034763
3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile
CID 61450672
1-(4-chlorothiophen-2-yl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 79426512
2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367790
2-N-propan-2-yl-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine
CID 112709139
2-[ethyl(pyridin-4-ylmethyl)amino]-N'-hydroxypropanimidamide
CID 76915276
1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 106817330
tert-butyl N-[4-amino-3-[ethyl(pyridin-4-ylmethyl)amino]butyl]carbamate
CID 102729788

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine?
The IUPAC name of 2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine (CID 54947943) is 2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine?
The canonical SMILES for 2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine is CCN(Cc1ccncc1)C(CN)C(F)(F)F.
What is the InChIKey of 2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine?
The InChIKey is LBATVQIKVLYMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3/c1-2-17(10(7-15)11(12,13)14)8-9-3-5-16-6-4-9/h3-6,10H,2,7-8,15H2,1H3.
What are the key properties of 2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine?
2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine has a molecular weight of 247.26 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine is sourced from PubChem (CID 54947943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).