3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine

C12H20F3N3O — CID 114706176

IUPAC3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine
SMILESCC(C)CC(N)c1cncn1CCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-9(2)5-10(16)11-6-17-8-18(11)3-4-19-7-12(13,14)15/h6,8-10H,3-5,7,16H2,1-2H3
InChIKeyRTRZSLLZVBTPBY-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.51
Rot. Bonds7

About 3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine

3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine (PubChem CID 114706176) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine
PubChem CID114706176
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine
SMILESCC(C)CC(N)c1cncn1CCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-9(2)5-10(16)11-6-17-8-18(11)3-4-19-7-12(13,14)15/h6,8-10H,3-5,7,16H2,1-2H3
InChIKeyRTRZSLLZVBTPBY-UHFFFAOYSA-N
XLogP2.51
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine?
The IUPAC name of 3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine (CID 114706176) is 3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine?
The canonical SMILES for 3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine is CC(C)CC(N)c1cncn1CCOCC(F)(F)F.
What is the InChIKey of 3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine?
The InChIKey is RTRZSLLZVBTPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-9(2)5-10(16)11-6-17-8-18(11)3-4-19-7-12(13,14)15/h6,8-10H,3-5,7,16H2,1-2H3.
What are the key properties of 3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine?
3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine has a molecular weight of 279.31 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]butan-1-amine is sourced from PubChem (CID 114706176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).