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

C11H17F3N2O — CID 66404472

IUPAC1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-2-amine
SMILESCC(N)Cc1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C11H17F3N2O/c1-9(15)6-10-2-3-16(7-10)4-5-17-8-11(12,13)14/h2-3,7,9H,4-6,8,15H2,1H3
InChIKeyLRGKFWNGYFKEHR-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.96
Rot. Bonds6

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

1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-2-amine (PubChem CID 66404472) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-2-amine.

Molecular Properties

Compound Name1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-2-amine
PubChem CID66404472
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-2-amine
SMILESCC(N)Cc1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C11H17F3N2O/c1-9(15)6-10-2-3-16(7-10)4-5-17-8-11(12,13)14/h2-3,7,9H,4-6,8,15H2,1H3
InChIKeyLRGKFWNGYFKEHR-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
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-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-2-amine?
The IUPAC name of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-2-amine (CID 66404472) is 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-2-amine.
What is the SMILES notation for 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-2-amine?
The canonical SMILES for 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-2-amine is CC(N)Cc1ccn(CCOCC(F)(F)F)c1.
What is the InChIKey of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-2-amine?
The InChIKey is LRGKFWNGYFKEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-9(15)6-10-2-3-16(7-10)4-5-17-8-11(12,13)14/h2-3,7,9H,4-6,8,15H2,1H3.
What are the key properties of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-2-amine?
1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-2-amine has a molecular weight of 250.26 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-2-amine is sourced from PubChem (CID 66404472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).