N-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine

C12H18F3N3O — CID 65171765

IUPACN-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine
SMILESCc1ncc(CNC2CC2)n1CCOCC(F)(F)F
InChIInChI=1S/C12H18F3N3O/c1-9-16-6-11(7-17-10-2-3-10)18(9)4-5-19-8-12(13,14)15/h6,10,17H,2-5,7-8H2,1H3
InChIKeyPGGFCVYSBZUOIT-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.02
Rot. Bonds7

About N-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine

N-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine (PubChem CID 65171765) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is N-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine
PubChem CID65171765
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC NameN-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine
SMILESCc1ncc(CNC2CC2)n1CCOCC(F)(F)F
InChIInChI=1S/C12H18F3N3O/c1-9-16-6-11(7-17-10-2-3-10)18(9)4-5-19-8-12(13,14)15/h6,10,17H,2-5,7-8H2,1H3
InChIKeyPGGFCVYSBZUOIT-UHFFFAOYSA-N
XLogP2.02
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.02
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-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine (CID 65171765) is N-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine is Cc1ncc(CNC2CC2)n1CCOCC(F)(F)F.
What is the InChIKey of N-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine?
The InChIKey is PGGFCVYSBZUOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-9-16-6-11(7-17-10-2-3-10)18(9)4-5-19-8-12(13,14)15/h6,10,17H,2-5,7-8H2,1H3.
What are the key properties of N-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine?
N-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine has a molecular weight of 277.29 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 65171765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).