1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one

C14H17F3N2O2 — CID 119482866

IUPAC1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one
SMILESCC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(N)C1
InChIInChI=1S/C14H17F3N2O2/c1-9(13(20)19-7-6-10(18)8-19)21-12-5-3-2-4-11(12)14(15,16)17/h2-5,9-10H,6-8,18H2,1H3
InChIKeyDYYQBEPRBPEYCJ-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.03
Rot. Bonds3

About 1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one

1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one (PubChem CID 119482866) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one
PubChem CID119482866
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one
SMILESCC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(N)C1
InChIInChI=1S/C14H17F3N2O2/c1-9(13(20)19-7-6-10(18)8-19)21-12-5-3-2-4-11(12)14(15,16)17/h2-5,9-10H,6-8,18H2,1H3
InChIKeyDYYQBEPRBPEYCJ-UHFFFAOYSA-N
XLogP2.03
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxamide
CID 95289341
1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid
CID 167933952
1-[4-(methylamino)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119562344
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119595189
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119646730
(2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 124694275
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one;hydrochloride
CID 119436429
(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 124588788
(2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid
CID 122115787
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 122148474
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride
CID 119412814
[(3R)-3-aminopyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119410283

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one (CID 119482866) is 1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one is CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(N)C1.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
The InChIKey is DYYQBEPRBPEYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-9(13(20)19-7-6-10(18)8-19)21-12-5-3-2-4-11(12)14(15,16)17/h2-5,9-10H,6-8,18H2,1H3.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one has a molecular weight of 302.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one is sourced from PubChem (CID 119482866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).