N-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine

C12H20F3N3O — CID 79985107

IUPACN-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1cn(CCOCC(F)(F)F)cn1
InChIInChI=1S/C12H20F3N3O/c1-2-4-16-5-3-11-8-18(10-17-11)6-7-19-9-12(13,14)15/h8,10,16H,2-7,9H2,1H3
InChIKeyOFVAVEMRRMOPML-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.00
Rot. Bonds9

About N-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine

N-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine (PubChem CID 79985107) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine
PubChem CID79985107
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC NameN-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1cn(CCOCC(F)(F)F)cn1
InChIInChI=1S/C12H20F3N3O/c1-2-4-16-5-3-11-8-18(10-17-11)6-7-19-9-12(13,14)15/h8,10,16H,2-7,9H2,1H3
InChIKeyOFVAVEMRRMOPML-UHFFFAOYSA-N
XLogP2.00
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.00
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 N-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine (CID 79985107) is N-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine is CCCNCCc1cn(CCOCC(F)(F)F)cn1.
What is the InChIKey of N-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine?
The InChIKey is OFVAVEMRRMOPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-2-4-16-5-3-11-8-18(10-17-11)6-7-19-9-12(13,14)15/h8,10,16H,2-7,9H2,1H3.
What are the key properties of N-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine?
N-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine has a molecular weight of 279.31 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 79985107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).