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

C9H16ClF3N2O2 — CID 119800816

IUPAC3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCC(O)(C(F)(F)F)C1.Cl
InChIInChI=1S/C9H15F3N2O2.ClH/c1-6(13)4-7(15)14-3-2-8(16,5-14)9(10,11)12;/h6,16H,2-5,13H2,1H3;1H
InChIKeyLYBRPRZIPZYMBX-UHFFFAOYSA-N
MW276.69 g/mol
LogP0.67
Rot. Bonds2

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

3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119800816) has the molecular formula C9H16ClF3N2O2 and a molecular weight of 276.69 g/mol. Its IUPAC name is 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
PubChem CID119800816
Molecular FormulaC9H16ClF3N2O2
Molecular Weight276.69 g/mol
Exact Mass276.09
IUPAC Name3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCC(O)(C(F)(F)F)C1.Cl
InChIInChI=1S/C9H15F3N2O2.ClH/c1-6(13)4-7(15)14-3-2-8(16,5-14)9(10,11)12;/h6,16H,2-5,13H2,1H3;1H
InChIKeyLYBRPRZIPZYMBX-UHFFFAOYSA-N
XLogP0.67
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 50.67
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;hydrochloride?
The IUPAC name of 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (CID 119800816) is 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is CC(N)CC(=O)N1CCC(O)(C(F)(F)F)C1.Cl.
What is the InChIKey of 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is LYBRPRZIPZYMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2.ClH/c1-6(13)4-7(15)14-3-2-8(16,5-14)9(10,11)12;/h6,16H,2-5,13H2,1H3;1H.
What are the key properties of 3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 276.69 g/mol, XLogP of 0.67, 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;hydrochloride is sourced from PubChem (CID 119800816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).