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

C12H19F3N2O — CID 79105934

IUPAC1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine
SMILESCCC(N)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2O/c1-2-11(16)10-4-6-17(8-10)5-3-7-18-9-12(13,14)15/h4,6,8,11H,2-3,5,7,9,16H2,1H3
InChIKeyDUYRVSRZVUMJIQ-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.87
Rot. Bonds7

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

1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine (PubChem CID 79105934) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine
PubChem CID79105934
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine
SMILESCCC(N)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2O/c1-2-11(16)10-4-6-17(8-10)5-3-7-18-9-12(13,14)15/h4,6,8,11H,2-3,5,7,9,16H2,1H3
InChIKeyDUYRVSRZVUMJIQ-UHFFFAOYSA-N
XLogP2.87
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.87
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]propan-1-amine?
The IUPAC name of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine (CID 79105934) is 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine?
The canonical SMILES for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine is CCC(N)c1ccn(CCCOCC(F)(F)F)c1.
What is the InChIKey of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine?
The InChIKey is DUYRVSRZVUMJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-2-11(16)10-4-6-17(8-10)5-3-7-18-9-12(13,14)15/h4,6,8,11H,2-3,5,7,9,16H2,1H3.
What are the key properties of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine?
1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine has a molecular weight of 264.29 g/mol, XLogP of 2.87, 7 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]propan-1-amine is sourced from PubChem (CID 79105934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).