2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one

C16H20F3NO — CID 121446384

IUPAC2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one
SMILESCCC(C)(C)C(=O)N1CCCC1c1cc(F)cc(F)c1F
InChIInChI=1S/C16H20F3NO/c1-4-16(2,3)15(21)20-7-5-6-13(20)11-8-10(17)9-12(18)14(11)19/h8-9,13H,4-7H2,1-3H3
InChIKeyDEEIQPQIDFEGCF-UHFFFAOYSA-N
MW299.34 g/mol
LogP4.20
Rot. Bonds3

About 2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one

2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 121446384) has the molecular formula C16H20F3NO and a molecular weight of 299.34 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one
PubChem CID121446384
Molecular FormulaC16H20F3NO
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one
SMILESCCC(C)(C)C(=O)N1CCCC1c1cc(F)cc(F)c1F
InChIInChI=1S/C16H20F3NO/c1-4-16(2,3)15(21)20-7-5-6-13(20)11-8-10(17)9-12(18)14(11)19/h8-9,13H,4-7H2,1-3H3
InChIKeyDEEIQPQIDFEGCF-UHFFFAOYSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one (CID 121446384) is 2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one is CCC(C)(C)C(=O)N1CCCC1c1cc(F)cc(F)c1F.
What is the InChIKey of 2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is DEEIQPQIDFEGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO/c1-4-16(2,3)15(21)20-7-5-6-13(20)11-8-10(17)9-12(18)14(11)19/h8-9,13H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one?
2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 299.34 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 121446384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).