N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine

C12H20F3N3O — CID 65173138

IUPACN-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnc(C)n1CCCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-3-16-7-11-8-17-10(2)18(11)5-4-6-19-9-12(13,14)15/h8,16H,3-7,9H2,1-2H3
InChIKeyNLEDZBZTTBKUAS-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.27
Rot. Bonds8

About N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine

N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine (PubChem CID 65173138) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine
PubChem CID65173138
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC NameN-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnc(C)n1CCCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-3-16-7-11-8-17-10(2)18(11)5-4-6-19-9-12(13,14)15/h8,16H,3-7,9H2,1-2H3
InChIKeyNLEDZBZTTBKUAS-UHFFFAOYSA-N
XLogP2.27
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(trifluoromethyl)-5H,6H,7H,8H-imidazo(1,5-a)pyrazine
CID 34176314
((1-methyl-1H-imidazol-5-yl)methyl)(propan-2-yl)amine
CID 59237459
ethyl[(1-methyl-1H-imidazol-5-yl)methyl]amine
CID 59746123
3-(difluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
CID 165951141
(2,2-Difluoroethyl)[(1-methyl-1H-imidazol-5-YL)methyl]amine
CID 115405646
1-(3-Methoxypropyl)-5-methyl-2-(pyrrolidin-3-YL)-1H-imidazole
CID 86820588
2-[1-(2-Methoxyethyl)-5-methyl-1H-imidazol-2-YL]ethan-1-amine
CID 86820595
4-[(3-Propan-2-ylimidazol-4-yl)methyl]-2-(trifluoromethyl)morpholine
CID 56864764
(2S)-4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(trifluoromethyl)morpholine
CID 95553389
N-[(3-methylimidazol-4-yl)methyl]-3-morpholin-4-ylbutan-2-amine
CID 119123822
(2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine
CID 138020874
1-[3-Ethyl-2-(2,2,2-trifluoroethoxy)imidazol-4-yl]ethanamine
CID 57782233

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine (CID 65173138) is N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine is CCNCc1cnc(C)n1CCCOCC(F)(F)F.
What is the InChIKey of N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine?
The InChIKey is NLEDZBZTTBKUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-3-16-7-11-8-17-10(2)18(11)5-4-6-19-9-12(13,14)15/h8,16H,3-7,9H2,1-2H3.
What are the key properties of N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine?
N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine has a molecular weight of 279.31 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 65173138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).