4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid

C13H17F3N2O3 — CID 86761110

IUPAC4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid
SMILESCN1CCC(Oc2ccc(N)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2O.C2HF3O2/c1-13-7-6-11(8-13)14-10-4-2-9(12)3-5-10;3-2(4,5)1(6)7/h2-5,11H,6-8,12H2,1H3;(H,6,7)
InChIKeyZQXWNUUZAAUMCY-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.99
Rot. Bonds2

About 4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid

4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid (PubChem CID 86761110) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid
PubChem CID86761110
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid
SMILESCN1CCC(Oc2ccc(N)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2O.C2HF3O2/c1-13-7-6-11(8-13)14-10-4-2-9(12)3-5-10;3-2(4,5)1(6)7/h2-5,11H,6-8,12H2,1H3;(H,6,7)
InChIKeyZQXWNUUZAAUMCY-UHFFFAOYSA-N
XLogP1.99
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 140799111
CID 140799111
[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methanamine
CID 117052585
1-[4-(4-aminophenoxy)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 144986405
bis[4-(1-methylpiperidin-4-yl)oxyphenyl]methanone
CID 56983177
5-(1-methylpyrrolidin-3-yl)oxypyridin-2-amine
CID 130834078
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid
CID 117470826
ethane;1-methyl-3-(4-methylphenoxy)pyrrolidine;2-methylpropane
CID 176937832
3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 117095909
2-methoxy-4-[(3R)-1-methylpyrrolidin-3-yl]oxyaniline
CID 67208572
ethane;1-methyl-3-phenoxypiperidine
CID 176561362
4-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid
CID 117444593

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid (CID 86761110) is 4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid is CN1CCC(Oc2ccc(N)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid?
The InChIKey is ZQXWNUUZAAUMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O.C2HF3O2/c1-13-7-6-11(8-13)14-10-4-2-9(12)3-5-10;3-2(4,5)1(6)7/h2-5,11H,6-8,12H2,1H3;(H,6,7).
What are the key properties of 4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid?
4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid has a molecular weight of 306.28 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86761110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).