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

C12H20F3N3O — CID 62221813

IUPACN-[[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nccn1CCCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-10(2)17-8-11-16-4-6-18(11)5-3-7-19-9-12(13,14)15/h4,6,10,17H,3,5,7-9H2,1-2H3
InChIKeyDUGGUELEHAFQSE-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.35
Rot. Bonds8

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

N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]methyl]propan-2-amine (PubChem CID 62221813) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]methyl]propan-2-amine
PubChem CID62221813
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC NameN-[[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nccn1CCCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-10(2)17-8-11-16-4-6-18(11)5-3-7-19-9-12(13,14)15/h4,6,10,17H,3,5,7-9H2,1-2H3
InChIKeyDUGGUELEHAFQSE-UHFFFAOYSA-N
XLogP2.35
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.35
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-[[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]methyl]propan-2-amine (CID 62221813) is N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nccn1CCCOCC(F)(F)F.
What is the InChIKey of N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]methyl]propan-2-amine?
The InChIKey is DUGGUELEHAFQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-10(2)17-8-11-16-4-6-18(11)5-3-7-19-9-12(13,14)15/h4,6,10,17H,3,5,7-9H2,1-2H3.
What are the key properties of N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]methyl]propan-2-amine?
N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]methyl]propan-2-amine has a molecular weight of 279.31 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62221813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).