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

C10H16F3NO — CID 59665239

IUPAC3-methyl-1-[2-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCC1C(F)(F)F
InChIInChI=1S/C10H16F3NO/c1-7(2)6-9(15)14-5-3-4-8(14)10(11,12)13/h7-8H,3-6H2,1-2H3
InChIKeyQUKJQBFYPONWAJ-UHFFFAOYSA-N
MW223.24 g/mol
LogP2.59
Rot. Bonds2

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

3-methyl-1-[2-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 59665239) has the molecular formula C10H16F3NO and a molecular weight of 223.24 g/mol. Its IUPAC name is 3-methyl-1-[2-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID59665239
Molecular FormulaC10H16F3NO
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name3-methyl-1-[2-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCC1C(F)(F)F
InChIInChI=1S/C10H16F3NO/c1-7(2)6-9(15)14-5-3-4-8(14)10(11,12)13/h7-8H,3-6H2,1-2H3
InChIKeyQUKJQBFYPONWAJ-UHFFFAOYSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[2-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one (CID 59665239) is 3-methyl-1-[2-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[2-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[2-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCCC1C(F)(F)F.
What is the InChIKey of 3-methyl-1-[2-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is QUKJQBFYPONWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO/c1-7(2)6-9(15)14-5-3-4-8(14)10(11,12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-methyl-1-[2-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
3-methyl-1-[2-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 223.24 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 59665239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).