1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C9H14F3N3O — CID 103207137

IUPAC1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)(F)F)Cc1ncc[nH]1
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)6-16-4-1-7(13)5-8-14-2-3-15-8/h2-3,7H,1,4-6,13H2,(H,14,15)
InChIKeyIIZMZISGIPFOHA-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.25
Rot. Bonds6

About 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103207137) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103207137
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)(F)F)Cc1ncc[nH]1
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)6-16-4-1-7(13)5-8-14-2-3-15-8/h2-3,7H,1,4-6,13H2,(H,14,15)
InChIKeyIIZMZISGIPFOHA-UHFFFAOYSA-N
XLogP1.25
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103207137) is 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is NC(CCOCC(F)(F)F)Cc1ncc[nH]1.
What is the InChIKey of 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is IIZMZISGIPFOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c10-9(11,12)6-16-4-1-7(13)5-8-14-2-3-15-8/h2-3,7H,1,4-6,13H2,(H,14,15).
What are the key properties of 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 237.22 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103207137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).