4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one

C13H20F3NO2 — CID 116572948

IUPAC4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one
SMILESO=C(CCCC1CCCO1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)12(6-7-17-9-12)11(18)5-1-3-10-4-2-8-19-10/h10,17H,1-9H2
InChIKeyYKEFYLOYVAXWRW-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.45
Rot. Bonds5

About 4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one

4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one (PubChem CID 116572948) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one
PubChem CID116572948
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one
SMILESO=C(CCCC1CCCO1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)12(6-7-17-9-12)11(18)5-1-3-10-4-2-8-19-10/h10,17H,1-9H2
InChIKeyYKEFYLOYVAXWRW-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one?
The IUPAC name of 4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one (CID 116572948) is 4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one.
What is the SMILES notation for 4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one?
The canonical SMILES for 4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one is O=C(CCCC1CCCO1)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one?
The InChIKey is YKEFYLOYVAXWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c14-13(15,16)12(6-7-17-9-12)11(18)5-1-3-10-4-2-8-19-10/h10,17H,1-9H2.
What are the key properties of 4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one?
4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one has a molecular weight of 279.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one is sourced from PubChem (CID 116572948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).