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

C11H17F3N2O — CID 79101691

IUPAC1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine
SMILESCC(N)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C11H17F3N2O/c1-9(15)10-3-5-16(7-10)4-2-6-17-8-11(12,13)14/h3,5,7,9H,2,4,6,8,15H2,1H3
InChIKeyPBJOKRJORNTWPG-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.48
Rot. Bonds6

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

1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine (PubChem CID 79101691) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine
PubChem CID79101691
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine
SMILESCC(N)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C11H17F3N2O/c1-9(15)10-3-5-16(7-10)4-2-6-17-8-11(12,13)14/h3,5,7,9H,2,4,6,8,15H2,1H3
InChIKeyPBJOKRJORNTWPG-UHFFFAOYSA-N
XLogP2.48
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.48
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]ethanamine?
The IUPAC name of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine (CID 79101691) is 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine?
The canonical SMILES for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine is CC(N)c1ccn(CCCOCC(F)(F)F)c1.
What is the InChIKey of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine?
The InChIKey is PBJOKRJORNTWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-9(15)10-3-5-16(7-10)4-2-6-17-8-11(12,13)14/h3,5,7,9H,2,4,6,8,15H2,1H3.
What are the key properties of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine?
1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine has a molecular weight of 250.26 g/mol, XLogP of 2.48, 6 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]ethanamine is sourced from PubChem (CID 79101691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).