(3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate

C12H13F2NO2 — CID 67974791

IUPAC(3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate
SMILESCC(=O)ON1CC(c2ccccc2)C(F)(F)C1
InChIInChI=1S/C12H13F2NO2/c1-9(16)17-15-7-11(12(13,14)8-15)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyPTKQQNHGGKYAGD-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.20
Rot. Bonds2

About (3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate

(3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate (PubChem CID 67974791) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is (3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate.

Molecular Properties

Compound Name(3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate
PubChem CID67974791
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name(3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate
SMILESCC(=O)ON1CC(c2ccccc2)C(F)(F)C1
InChIInChI=1S/C12H13F2NO2/c1-9(16)17-15-7-11(12(13,14)8-15)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyPTKQQNHGGKYAGD-UHFFFAOYSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Hydroxylamine, O-acetyl-N-ethyl-N-(alpha-methyl-m-(trifluoromethyl)phenethyl)-
CID 3024373
Benzeneethanamine, N-(2,2-dimethyl-1-oxopropoxy)-N-ethyl-alpha-methyl-3-(trifluoromethyl)-
CID 13394781
(3R,4S)-1-methyl-3-phenyl-4-(trifluoromethyl)pyrrolidine
CID 49787769
(4-Phenylpiperidin-1-yl) 2,2,2-trifluoroacetate
CID 57289962
2,2,2-Trifluoro-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 62727329
[(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
3-(2,4-Difluorophenyl)-1-hydroxypyrrolidine
CID 67173870
3-(2,3-Difluorophenyl)-1-hydroxypyrrolidine
CID 67174403
3-(3,4-Difluorophenyl)-1-hydroxypyrrolidine
CID 67174662
Acetic acid;3,3-difluoro-4-phenylpyrrolidine
CID 67974789
(3-Phenylazetidin-1-yl) 2,2,2-trifluoroacetate
CID 68007007

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate?
The IUPAC name of (3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate (CID 67974791) is (3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate.
What is the SMILES notation for (3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate?
The canonical SMILES for (3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate is CC(=O)ON1CC(c2ccccc2)C(F)(F)C1.
What is the InChIKey of (3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate?
The InChIKey is PTKQQNHGGKYAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-9(16)17-15-7-11(12(13,14)8-15)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3.
What are the key properties of (3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate?
(3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate has a molecular weight of 241.24 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-4-phenylpyrrolidin-1-yl) acetate is sourced from PubChem (CID 67974791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).