N-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C8H13F3N4O — CID 63827469

IUPACN-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCn1cc(CNCCOCC(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4O/c1-15-5-7(13-14-15)4-12-2-3-16-6-8(9,10)11/h5,12H,2-4,6H2,1H3
InChIKeyAHRBKBOGFFIKAC-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.48
Rot. Bonds6

About N-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 63827469) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is N-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID63827469
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC NameN-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCn1cc(CNCCOCC(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4O/c1-15-5-7(13-14-15)4-12-2-3-16-6-8(9,10)11/h5,12H,2-4,6H2,1H3
InChIKeyAHRBKBOGFFIKAC-UHFFFAOYSA-N
XLogP0.48
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 63827469) is N-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is Cn1cc(CNCCOCC(F)(F)F)nn1.
What is the InChIKey of N-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is AHRBKBOGFFIKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c1-15-5-7(13-14-15)4-12-2-3-16-6-8(9,10)11/h5,12H,2-4,6H2,1H3.
What are the key properties of N-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 238.21 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyltriazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 63827469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).