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

C12H19F3N2O — CID 79098535

IUPACN-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine
SMILESCNC(C)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2O/c1-10(16-2)11-4-6-17(8-11)5-3-7-18-9-12(13,14)15/h4,6,8,10,16H,3,5,7,9H2,1-2H3
InChIKeyUDFARUJHOCVFRP-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.74
Rot. Bonds7

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

N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine (PubChem CID 79098535) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine
PubChem CID79098535
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC NameN-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine
SMILESCNC(C)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2O/c1-10(16-2)11-4-6-17(8-11)5-3-7-18-9-12(13,14)15/h4,6,8,10,16H,3,5,7,9H2,1-2H3
InChIKeyUDFARUJHOCVFRP-UHFFFAOYSA-N
XLogP2.74
TPSA26.19 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 ≤ 52.74
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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Related Compounds

N-[1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethyl]propan-1-amine
CID 79099551
N-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]ethanamine
CID 115515157
N-ethyl-2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine
CID 79109121
1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
CID 79103755
N,2-dimethyl-1-[1-(2,2,2-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine
CID 106705502
1-[1-[3-(2-methoxyethoxy)propyl]pyrrol-3-yl]-N,2-dimethylpropan-1-amine
CID 103411322
[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine
CID 66409945
6-[3-[1-(methylamino)ethyl]pyrrol-1-yl]hexan-1-ol
CID 107705862
1-[1-(ethoxymethyl)pyrrol-3-yl]-N-methylethanamine
CID 79098433
N-methyl-1-[1-(3-phenylpropyl)pyrrol-3-yl]ethanamine
CID 79098439
N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
CID 66405496
1-cyclopropyl-1-[1-[3-(2-methoxyethoxy)propyl]pyrrol-3-yl]-N-methylmethanamine
CID 103411328

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine?
The IUPAC name of N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine (CID 79098535) is N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine.
What is the SMILES notation for N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine?
The canonical SMILES for N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine is CNC(C)c1ccn(CCCOCC(F)(F)F)c1.
What is the InChIKey of N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine?
The InChIKey is UDFARUJHOCVFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-10(16-2)11-4-6-17(8-11)5-3-7-18-9-12(13,14)15/h4,6,8,10,16H,3,5,7,9H2,1-2H3.
What are the key properties of N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine?
N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine has a molecular weight of 264.29 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine is sourced from PubChem (CID 79098535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).