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

C9H14F3N3O — CID 63000850

IUPACN-[(3-methylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCn1cncc1CNCCOCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-15-7-14-5-8(15)4-13-2-3-16-6-9(10,11)12/h5,7,13H,2-4,6H2,1H3
InChIKeyRJANGBXQNBZQHV-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.09
Rot. Bonds6

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

N-[(3-methylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 63000850) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is N-[(3-methylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-methylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID63000850
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC NameN-[(3-methylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCn1cncc1CNCCOCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-15-7-14-5-8(15)4-13-2-3-16-6-9(10,11)12/h5,7,13H,2-4,6H2,1H3
InChIKeyRJANGBXQNBZQHV-UHFFFAOYSA-N
XLogP1.09
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.09
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 63000850) is N-[(3-methylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(3-methylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(3-methylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is Cn1cncc1CNCCOCC(F)(F)F.
What is the InChIKey of N-[(3-methylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is RJANGBXQNBZQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-15-7-14-5-8(15)4-13-2-3-16-6-9(10,11)12/h5,7,13H,2-4,6H2,1H3.
What are the key properties of N-[(3-methylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(3-methylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 237.22 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 63000850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).