[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate

C15H17F4NO2 — CID 174961975

IUPAC[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC(F)(F)CC1c1cc(F)ccc1F
InChIInChI=1S/C15H17F4NO2/c1-14(2,3)13(21)22-20-8-15(18,19)7-12(20)10-6-9(16)4-5-11(10)17/h4-6,12H,7-8H2,1-3H3
InChIKeyVOBRRZALGFSQSK-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.85
Rot. Bonds2

About [2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate

[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174961975) has the molecular formula C15H17F4NO2 and a molecular weight of 319.30 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174961975
Molecular FormulaC15H17F4NO2
Molecular Weight319.30 g/mol
Exact Mass319.12
IUPAC Name[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC(F)(F)CC1c1cc(F)ccc1F
InChIInChI=1S/C15H17F4NO2/c1-14(2,3)13(21)22-20-8-15(18,19)7-12(20)10-6-9(16)4-5-11(10)17/h4-6,12H,7-8H2,1-3H3
InChIKeyVOBRRZALGFSQSK-UHFFFAOYSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-Fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 20895670
Hydroxylamine, O-acetyl-N-ethyl-N-(alpha-methyl-m-(trifluoromethyl)phenethyl)-
CID 3024373
1-[2-(4-Fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 50747032
Benzeneethanamine, N-(2,2-dimethyl-1-oxopropoxy)-N-ethyl-alpha-methyl-3-(trifluoromethyl)-
CID 13394781
1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92485003
(3R,4R)-2-benzyl-3,4-dimethyl-1,2-oxazolidin-5-one
CID 11390109
(3R,4R)-2-benzyl-4-methyl-3-propan-2-yl-1,2-oxazolidin-5-one
CID 12127465
2-Benzyl-1,2-oxazolidin-5-one
CID 13358928
Benzyl(triethyl)azanium;2,2,2-trifluoroacetate
CID 22399837
(1-Benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
CID 57468110
[(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 66691685
[3-[[4-(Trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate
CID 67170982

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate (CID 174961975) is [2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CC(F)(F)CC1c1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is VOBRRZALGFSQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO2/c1-14(2,3)13(21)22-20-8-15(18,19)7-12(20)10-6-9(16)4-5-11(10)17/h4-6,12H,7-8H2,1-3H3.
What are the key properties of [2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate?
[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 319.30 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174961975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).