4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one

C11H18F3NO — CID 106982094

IUPAC4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one
SMILESCC(C)C1(C(=O)CCC(F)(F)F)CCNC1
InChIInChI=1S/C11H18F3NO/c1-8(2)10(5-6-15-7-10)9(16)3-4-11(12,13)14/h8,15H,3-7H2,1-2H3
InChIKeyPSEXDBACRAWXSG-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.53
Rot. Bonds4

About 4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one

4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one (PubChem CID 106982094) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one
PubChem CID106982094
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one
SMILESCC(C)C1(C(=O)CCC(F)(F)F)CCNC1
InChIInChI=1S/C11H18F3NO/c1-8(2)10(5-6-15-7-10)9(16)3-4-11(12,13)14/h8,15H,3-7H2,1-2H3
InChIKeyPSEXDBACRAWXSG-UHFFFAOYSA-N
XLogP2.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one (CID 106982094) is 4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one is CC(C)C1(C(=O)CCC(F)(F)F)CCNC1.
What is the InChIKey of 4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one?
The InChIKey is PSEXDBACRAWXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-8(2)10(5-6-15-7-10)9(16)3-4-11(12,13)14/h8,15H,3-7H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one?
4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one has a molecular weight of 237.26 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one is sourced from PubChem (CID 106982094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).