1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine

C11H18F3N3O — CID 54961765

IUPAC1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine
SMILESCC(Cn1ccnc1)NCCCOCC(F)(F)F
InChIInChI=1S/C11H18F3N3O/c1-10(7-17-5-4-15-9-17)16-3-2-6-18-8-11(12,13)14/h4-5,9-10,16H,2-3,6-8H2,1H3
InChIKeyQVFVNBNLRFHAOR-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.83
Rot. Bonds8

About 1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine

1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine (PubChem CID 54961765) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is 1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine.

Molecular Properties

Compound Name1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine
PubChem CID54961765
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC Name1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine
SMILESCC(Cn1ccnc1)NCCCOCC(F)(F)F
InChIInChI=1S/C11H18F3N3O/c1-10(7-17-5-4-15-9-17)16-3-2-6-18-8-11(12,13)14/h4-5,9-10,16H,2-3,6-8H2,1H3
InChIKeyQVFVNBNLRFHAOR-UHFFFAOYSA-N
XLogP1.83
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.83
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 1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine?
The IUPAC name of 1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine (CID 54961765) is 1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine.
What is the SMILES notation for 1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine?
The canonical SMILES for 1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine is CC(Cn1ccnc1)NCCCOCC(F)(F)F.
What is the InChIKey of 1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine?
The InChIKey is QVFVNBNLRFHAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-10(7-17-5-4-15-9-17)16-3-2-6-18-8-11(12,13)14/h4-5,9-10,16H,2-3,6-8H2,1H3.
What are the key properties of 1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine?
1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine has a molecular weight of 265.28 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-2-amine is sourced from PubChem (CID 54961765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).