[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine

C6H8F3N3 — CID 83875037

IUPAC[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine
SMILESNCc1cn(CC(F)(F)F)cn1
InChIInChI=1S/C6H8F3N3/c7-6(8,9)3-12-2-5(1-10)11-4-12/h2,4H,1,3,10H2
InChIKeyMACPTCKRJZREKB-UHFFFAOYSA-N
MW179.15 g/mol
LogP0.90
Rot. Bonds2

About [1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine

[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine (PubChem CID 83875037) has the molecular formula C6H8F3N3 and a molecular weight of 179.15 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine
PubChem CID83875037
Molecular FormulaC6H8F3N3
Molecular Weight179.15 g/mol
Exact Mass179.07
IUPAC Name[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine
SMILESNCc1cn(CC(F)(F)F)cn1
InChIInChI=1S/C6H8F3N3/c7-6(8,9)3-12-2-5(1-10)11-4-12/h2,4H,1,3,10H2
InChIKeyMACPTCKRJZREKB-UHFFFAOYSA-N
XLogP0.90
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine?
The IUPAC name of [1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine (CID 83875037) is [1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine is NCc1cn(CC(F)(F)F)cn1.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine?
The InChIKey is MACPTCKRJZREKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3/c7-6(8,9)3-12-2-5(1-10)11-4-12/h2,4H,1,3,10H2.
What are the key properties of [1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine?
[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine has a molecular weight of 179.15 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanamine is sourced from PubChem (CID 83875037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).