3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one

C16H21F2NO — CID 121446369

IUPAC3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
SMILESCC(F)(F)C(C)(C)C(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C16H21F2NO/c1-15(2,16(3,17)18)14(20)19-11-7-10-13(19)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3
InChIKeyPAPKKUJLOYAKLW-UHFFFAOYSA-N
MW281.35 g/mol
LogP4.03
Rot. Bonds3

About 3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one

3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one (PubChem CID 121446369) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
PubChem CID121446369
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
SMILESCC(F)(F)C(C)(C)C(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C16H21F2NO/c1-15(2,16(3,17)18)14(20)19-11-7-10-13(19)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3
InChIKeyPAPKKUJLOYAKLW-UHFFFAOYSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Tebutam
CID 92299
1-Benzyl-3-pyrrolidone
CID 79176
1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]-2,2-dimethylpropan-1-one
CID 24901489
(1S)-1-{[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]carbonyl}-2,2-dimethylpropylamine
CID 24901496
N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(4-trifluoromethyl-phenyl)-acetamide
CID 9821780
N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(3-trifluoromethyl-phenyl)-acetamide
CID 10249808
N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(2-trifluoromethyl-phenyl)-acetamide
CID 10410240
N-benzyl-N-isopropyl-3-phenylpropanamide
CID 875288
N-benzyl-2,2,2-trifluoro-N-methylacetamide
CID 563406
3-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]-2,2-dimethylpropan-1-one
CID 24901493
1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one
CID 10357373
N-benzyl-N,2,2-trimethylbutanamide
CID 4634732

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one (CID 121446369) is 3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one is CC(F)(F)C(C)(C)C(=O)N1CCCC1c1ccccc1.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one?
The InChIKey is PAPKKUJLOYAKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-15(2,16(3,17)18)14(20)19-11-7-10-13(19)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one?
3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one has a molecular weight of 281.35 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 121446369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).