phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid

C13H14F3NO3 — CID 21080202

IUPACphenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C11H13NO.C2HF3O2/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9;3-2(4,5)1(6)7/h1-3,5-6,10,12H,4,7-8H2;(H,6,7)/t10-;/m0./s1
InChIKeyYWRGEGPNRKDJEF-PPHPATTJSA-N
MW289.25 g/mol
LogP2.25
Rot. Bonds2

About phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid

phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 21080202) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namephenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID21080202
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Namephenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C11H13NO.C2HF3O2/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9;3-2(4,5)1(6)7/h1-3,5-6,10,12H,4,7-8H2;(H,6,7)/t10-;/m0./s1
InChIKeyYWRGEGPNRKDJEF-PPHPATTJSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl(piperidin-2-yl)methanone
CID 19772085
azetidin-2-yl(phenyl)methanone
CID 84651225
(4-bromophenyl)-[(2S)-pyrrolidin-2-yl]methanone
CID 42076627
methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 161244397
(2,6-diphenyl-4-pyridinyl)-[(2S)-pyrrolidin-2-yl]methanone
CID 174970018
(4-phenylmethoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82550160
[4-(hydroxymethyl)phenyl]-[(2R)-pyrrolidin-2-yl]methanone
CID 57323043
(2-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methanone
CID 89281976
[4-(2-methylpropyl)phenyl]-pyrrolidin-2-ylmethanone
CID 64868969
1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 46863476
azepan-2-yl-(4-tert-butylphenyl)methanone
CID 70558460
(4-aminophenyl)-(azetidin-2-yl)methanone
CID 84655583

Frequently Asked Questions

What is the IUPAC name of phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 21080202) is phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccc1)[C@@H]1CCCN1.
What is the InChIKey of phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YWRGEGPNRKDJEF-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13NO.C2HF3O2/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9;3-2(4,5)1(6)7/h1-3,5-6,10,12H,4,7-8H2;(H,6,7)/t10-;/m0./s1.
What are the key properties of phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 289.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21080202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).