1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine

C13H21F3N2O — CID 79108072

IUPAC1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H21F3N2O/c1-2-4-12(17)11-5-7-18(9-11)6-3-8-19-10-13(14,15)16/h5,7,9,12H,2-4,6,8,10,17H2,1H3
InChIKeyFXLVUZIYMOMUHG-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.26
Rot. Bonds8

About 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine

1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine (PubChem CID 79108072) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine
PubChem CID79108072
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H21F3N2O/c1-2-4-12(17)11-5-7-18(9-11)6-3-8-19-10-13(14,15)16/h5,7,9,12H,2-4,6,8,10,17H2,1H3
InChIKeyFXLVUZIYMOMUHG-UHFFFAOYSA-N
XLogP3.26
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.26
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-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine (CID 79108072) is 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine is CCCC(N)c1ccn(CCCOCC(F)(F)F)c1.
What is the InChIKey of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is FXLVUZIYMOMUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-2-4-12(17)11-5-7-18(9-11)6-3-8-19-10-13(14,15)16/h5,7,9,12H,2-4,6,8,10,17H2,1H3.
What are the key properties of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine?
1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 278.32 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79108072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).