N'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C12H18F3N3 — CID 62556127

IUPACN'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCN(CCNCc1cccnc1)CC(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-2-18(10-12(13,14)15)7-6-17-9-11-4-3-5-16-8-11/h3-5,8,17H,2,6-7,9-10H2,1H3
InChIKeyMMGSESNKLNTYIW-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.06
Rot. Bonds7

About N'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 62556127) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is N'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID62556127
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC NameN'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCN(CCNCc1cccnc1)CC(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-2-18(10-12(13,14)15)7-6-17-9-11-4-3-5-16-8-11/h3-5,8,17H,2,6-7,9-10H2,1H3
InChIKeyMMGSESNKLNTYIW-UHFFFAOYSA-N
XLogP2.06
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-ethyl-1-N,1-N-dimethyl-2-N-[2-(pyridin-3-ylmethylamino)ethyl]propane-1,2-diamine
CID 103191849
N'-ethyl-N'-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 62555848
N'-methyl-N'-(2-methylbutyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 62561508
N-(pyridin-3-ylmethyl)heptan-1-amine
CID 4716863
N'-methyl-N'-(pyridin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62559877
N'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 64584475
N-(pyridin-3-ylmethyl)octan-1-amine;hydrochloride
CID 17331176
N-(pyridin-3-ylmethyl)propan-1-amine;yttrium
CID 59057937
N,N-diethyl-4-[(pyridin-3-ylmethylamino)methyl]aniline
CID 1075944
N'-propyl-N-(pyridin-2-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62554005
2-methoxy-N-(pyridin-3-ylmethyl)ethanamine;hydrochloride
CID 17294523
N-[3-(diethylamino)propyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 108506711

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 62556127) is N'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CCN(CCNCc1cccnc1)CC(F)(F)F.
What is the InChIKey of N'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is MMGSESNKLNTYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-2-18(10-12(13,14)15)7-6-17-9-11-4-3-5-16-8-11/h3-5,8,17H,2,6-7,9-10H2,1H3.
What are the key properties of N'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 261.29 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 62556127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).