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

C11H19F3N2O2 — CID 112737752

IUPAC3-(ethylamino)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCCNC(C)CC(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2/c1-3-15-8(2)6-9(17)16-5-4-10(18,7-16)11(12,13)14/h8,15,18H,3-7H2,1-2H3
InChIKeyWADNRFVUWXWIEL-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.90
Rot. Bonds4

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

3-(ethylamino)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 112737752) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-(ethylamino)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(ethylamino)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID112737752
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name3-(ethylamino)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCCNC(C)CC(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2/c1-3-15-8(2)6-9(17)16-5-4-10(18,7-16)11(12,13)14/h8,15,18H,3-7H2,1-2H3
InChIKeyWADNRFVUWXWIEL-UHFFFAOYSA-N
XLogP0.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-(ethylamino)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one (CID 112737752) is 3-(ethylamino)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-(ethylamino)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-(ethylamino)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one is CCNC(C)CC(=O)N1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of 3-(ethylamino)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is WADNRFVUWXWIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-3-15-8(2)6-9(17)16-5-4-10(18,7-16)11(12,13)14/h8,15,18H,3-7H2,1-2H3.
What are the key properties of 3-(ethylamino)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
3-(ethylamino)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 268.28 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 112737752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).