4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one

C15H18F3NO — CID 123893676

IUPAC4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCc1ccc(C2CCN(C(=O)CCC(F)(F)F)C2)cc1
InChIInChI=1S/C15H18F3NO/c1-11-2-4-12(5-3-11)13-7-9-19(10-13)14(20)6-8-15(16,17)18/h2-5,13H,6-10H2,1H3
InChIKeyVYTKNERXSNTYJH-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.65
Rot. Bonds3

About 4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 123893676) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one
PubChem CID123893676
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCc1ccc(C2CCN(C(=O)CCC(F)(F)F)C2)cc1
InChIInChI=1S/C15H18F3NO/c1-11-2-4-12(5-3-11)13-7-9-19(10-13)14(20)6-8-15(16,17)18/h2-5,13H,6-10H2,1H3
InChIKeyVYTKNERXSNTYJH-UHFFFAOYSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one (CID 123893676) is 4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one is Cc1ccc(C2CCN(C(=O)CCC(F)(F)F)C2)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is VYTKNERXSNTYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO/c1-11-2-4-12(5-3-11)13-7-9-19(10-13)14(20)6-8-15(16,17)18/h2-5,13H,6-10H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 285.31 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 123893676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).