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

C9H13F3N2O — CID 66408626

IUPAC[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
SMILESNCc1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)7-15-4-3-14-2-1-8(5-13)6-14/h1-2,6H,3-5,7,13H2
InChIKeyHYISHAJPXZALOW-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.53
Rot. Bonds5

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

[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine (PubChem CID 66408626) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
PubChem CID66408626
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
SMILESNCc1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)7-15-4-3-14-2-1-8(5-13)6-14/h1-2,6H,3-5,7,13H2
InChIKeyHYISHAJPXZALOW-UHFFFAOYSA-N
XLogP1.53
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.53
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-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
The IUPAC name of [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine (CID 66408626) is [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine.
What is the SMILES notation for [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
The canonical SMILES for [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine is NCc1ccn(CCOCC(F)(F)F)c1.
What is the InChIKey of [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
The InChIKey is HYISHAJPXZALOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)7-15-4-3-14-2-1-8(5-13)6-14/h1-2,6H,3-5,7,13H2.
What are the key properties of [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine?
[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine has a molecular weight of 222.21 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine is sourced from PubChem (CID 66408626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).