N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine

C13H21F3N2O — CID 79108606

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

About N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine

N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine (PubChem CID 79108606) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine
PubChem CID79108606
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC NameN-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(NC)c1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C13H21F3N2O/c1-3-4-12(17-2)11-5-6-18(9-11)7-8-19-10-13(14,15)16/h5-6,9,12,17H,3-4,7-8,10H2,1-2H3
InChIKeyGUFFGFJOTQSLJZ-UHFFFAOYSA-N
XLogP3.13
TPSA26.19 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 ≤ 53.13
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 N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine (CID 79108606) is N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine is CCCC(NC)c1ccn(CCOCC(F)(F)F)c1.
What is the InChIKey of N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is GUFFGFJOTQSLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-3-4-12(17-2)11-5-6-18(9-11)7-8-19-10-13(14,15)16/h5-6,9,12,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 278.32 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79108606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).