1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine

C13H19F3N2O — CID 79103755

IUPAC1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
SMILESCNC(c1ccn(CCOCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H19F3N2O/c1-17-12(10-2-3-10)11-4-5-18(8-11)6-7-19-9-13(14,15)16/h4-5,8,10,12,17H,2-3,6-7,9H2,1H3
InChIKeyXHJLGYHKEYNWAC-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.74
Rot. Bonds7

About 1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine

1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine (PubChem CID 79103755) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine.

Molecular Properties

Compound Name1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
PubChem CID79103755
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
SMILESCNC(c1ccn(CCOCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H19F3N2O/c1-17-12(10-2-3-10)11-4-5-18(8-11)6-7-19-9-13(14,15)16/h4-5,8,10,12,17H,2-3,6-7,9H2,1H3
InChIKeyXHJLGYHKEYNWAC-UHFFFAOYSA-N
XLogP2.74
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
The IUPAC name of 1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine (CID 79103755) is 1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine.
What is the SMILES notation for 1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
The canonical SMILES for 1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine is CNC(c1ccn(CCOCC(F)(F)F)c1)C1CC1.
What is the InChIKey of 1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
The InChIKey is XHJLGYHKEYNWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-17-12(10-2-3-10)11-4-5-18(8-11)6-7-19-9-13(14,15)16/h4-5,8,10,12,17H,2-3,6-7,9H2,1H3.
What are the key properties of 1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine has a molecular weight of 276.30 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine is sourced from PubChem (CID 79103755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).