[3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone

C13H18F3N3O — CID 114610644

IUPAC[3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
SMILESCC(N)C1CCN(C(=O)c2cccn2CC(F)(F)F)C1
InChIInChI=1S/C13H18F3N3O/c1-9(17)10-4-6-18(7-10)12(20)11-3-2-5-19(11)8-13(14,15)16/h2-3,5,9-10H,4,6-8,17H2,1H3
InChIKeyBDTDTVUBBZVXKE-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.86
Rot. Bonds3

About [3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone

[3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone (PubChem CID 114610644) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is [3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
PubChem CID114610644
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name[3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
SMILESCC(N)C1CCN(C(=O)c2cccn2CC(F)(F)F)C1
InChIInChI=1S/C13H18F3N3O/c1-9(17)10-4-6-18(7-10)12(20)11-3-2-5-19(11)8-13(14,15)16/h2-3,5,9-10H,4,6-8,17H2,1H3
InChIKeyBDTDTVUBBZVXKE-UHFFFAOYSA-N
XLogP1.86
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1-aminoethyl)pyrrolidin-1-yl]-(1-ethylpyrrol-2-yl)methanone
CID 103975815
(4-amino-3-methylpiperidin-1-yl)-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610527
(3-amino-4-methylpiperidin-1-yl)-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610325
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610611
[4-(2-aminoethyl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610353
2-[2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 112627156
4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 114608850
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610462
3-[1-(1-ethylpyrrole-2-carbonyl)piperidin-3-yl]butanoic acid
CID 81042260
(1-ethylpyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43638941
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 112630543
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 103975879

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
The IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone (CID 114610644) is [3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for [3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
The canonical SMILES for [3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone is CC(N)C1CCN(C(=O)c2cccn2CC(F)(F)F)C1.
What is the InChIKey of [3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
The InChIKey is BDTDTVUBBZVXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-9(17)10-4-6-18(7-10)12(20)11-3-2-5-19(11)8-13(14,15)16/h2-3,5,9-10H,4,6-8,17H2,1H3.
What are the key properties of [3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
[3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone has a molecular weight of 289.30 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 114610644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).