2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone

C13H13F4NO — CID 90117452

IUPAC2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(N1CC[C@H](Cc2cccc(F)c2)C1)C(F)(F)F
InChIInChI=1S/C13H13F4NO/c14-11-3-1-2-9(7-11)6-10-4-5-18(8-10)12(19)13(15,16)17/h1-3,7,10H,4-6,8H2/t10-/m1/s1
InChIKeyVGBMMWNTZNNLKO-SNVBAGLBSA-N
MW275.24 g/mol
LogP2.78
Rot. Bonds2

About 2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 90117452) has the molecular formula C13H13F4NO and a molecular weight of 275.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID90117452
Molecular FormulaC13H13F4NO
Molecular Weight275.24 g/mol
Exact Mass275.09
IUPAC Name2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(N1CC[C@H](Cc2cccc(F)c2)C1)C(F)(F)F
InChIInChI=1S/C13H13F4NO/c14-11-3-1-2-9(7-11)6-10-4-5-18(8-10)12(19)13(15,16)17/h1-3,7,10H,4-6,8H2/t10-/m1/s1
InChIKeyVGBMMWNTZNNLKO-SNVBAGLBSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 119736878
2-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181763
2-(cyclopropylmethylamino)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119736883
(1-aminocyclopentyl)-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 119296753
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 76868299
[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119296749
1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 157265022
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
1-(azepan-1-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 60502254
N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 136577855
(1-aminocyclohexyl)-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methanone;hydrochloride
CID 119296760

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone (CID 90117452) is 2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone is O=C(N1CC[C@H](Cc2cccc(F)c2)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is VGBMMWNTZNNLKO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13F4NO/c14-11-3-1-2-9(7-11)6-10-4-5-18(8-10)12(19)13(15,16)17/h1-3,7,10H,4-6,8H2/t10-/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 275.24 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 90117452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).