3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one

C13H21F3N2O — CID 123525719

IUPAC3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCN1CCC(C2CCCN2C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O/c1-17-7-4-10(5-8-17)11-3-2-6-18(11)12(19)9-13(14,15)16/h10-11H,2-9H2,1H3
InChIKeyNCOUCIAFHYYQBB-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.27
Rot. Bonds2

About 3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 123525719) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID123525719
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCN1CCC(C2CCCN2C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O/c1-17-7-4-10(5-8-17)11-3-2-6-18(11)12(19)9-13(14,15)16/h10-11H,2-9H2,1H3
InChIKeyNCOUCIAFHYYQBB-UHFFFAOYSA-N
XLogP2.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one (CID 123525719) is 3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one is CN1CCC(C2CCCN2C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is NCOUCIAFHYYQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-17-7-4-10(5-8-17)11-3-2-6-18(11)12(19)9-13(14,15)16/h10-11H,2-9H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 278.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 123525719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).