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

C11H18F3NO2 — CID 116572838

IUPAC4-methoxy-2-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one
SMILESCOCCC(C)C(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H18F3NO2/c1-8(3-6-17-2)9(16)10(11(12,13)14)4-5-15-7-10/h8,15H,3-7H2,1-2H3
InChIKeyIXLAEMDQFDTSST-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.77
Rot. Bonds5

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

4-methoxy-2-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one (PubChem CID 116572838) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-methoxy-2-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name4-methoxy-2-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one
PubChem CID116572838
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name4-methoxy-2-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one
SMILESCOCCC(C)C(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H18F3NO2/c1-8(3-6-17-2)9(16)10(11(12,13)14)4-5-15-7-10/h8,15H,3-7H2,1-2H3
InChIKeyIXLAEMDQFDTSST-UHFFFAOYSA-N
XLogP1.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one?
The IUPAC name of 4-methoxy-2-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one (CID 116572838) is 4-methoxy-2-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one.
What is the SMILES notation for 4-methoxy-2-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one?
The canonical SMILES for 4-methoxy-2-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one is COCCC(C)C(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 4-methoxy-2-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one?
The InChIKey is IXLAEMDQFDTSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-8(3-6-17-2)9(16)10(11(12,13)14)4-5-15-7-10/h8,15H,3-7H2,1-2H3.
What are the key properties of 4-methoxy-2-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one?
4-methoxy-2-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one has a molecular weight of 253.26 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one is sourced from PubChem (CID 116572838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).