3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one

C9H15F3N2O2 — CID 119800817

IUPAC3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O2/c1-6(13)4-7(15)14-3-2-8(16,5-14)9(10,11)12/h6,16H,2-5,13H2,1H3
InChIKeyGXXYJTCMAXCTEP-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.25
Rot. Bonds2

About 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one

3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 119800817) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID119800817
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O2/c1-6(13)4-7(15)14-3-2-8(16,5-14)9(10,11)12/h6,16H,2-5,13H2,1H3
InChIKeyGXXYJTCMAXCTEP-UHFFFAOYSA-N
XLogP0.25
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one (CID 119800817) is 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one is CC(N)CC(=O)N1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is GXXYJTCMAXCTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c1-6(13)4-7(15)14-3-2-8(16,5-14)9(10,11)12/h6,16H,2-5,13H2,1H3.
What are the key properties of 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 240.22 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 119800817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).