1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one

C14H16F3NO3S — CID 136554850

IUPAC1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one
SMILESCCC(=O)c1cccc(S(=O)(=O)N2CCCC2C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3S/c1-2-12(19)10-5-3-6-11(9-10)22(20,21)18-8-4-7-13(18)14(15,16)17/h3,5-6,9,13H,2,4,7-8H2,1H3
InChIKeyVYGLCCPELRZIRX-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.99
Rot. Bonds4

About 1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one

1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one (PubChem CID 136554850) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one
PubChem CID136554850
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one
SMILESCCC(=O)c1cccc(S(=O)(=O)N2CCCC2C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3S/c1-2-12(19)10-5-3-6-11(9-10)22(20,21)18-8-4-7-13(18)14(15,16)17/h3,5-6,9,13H,2,4,7-8H2,1H3
InChIKeyVYGLCCPELRZIRX-UHFFFAOYSA-N
XLogP2.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105236
1-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 61253737
1-[3-(3-aminopiperidin-1-yl)sulfonylphenyl]propan-1-one;hydrochloride
CID 119959947
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 79028773
1-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 66260795
1-[3-(2,4-dimethylpiperazin-1-yl)sulfonylphenyl]propan-1-one
CID 103823680
1-[3-(4-methoxypiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 60873455
1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119963642
4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 39447843
3-propanoylbenzenesulfonic acid
CID 148597255
1-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 75400479
1-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one
CID 115965497

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one?
The IUPAC name of 1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one (CID 136554850) is 1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one.
What is the SMILES notation for 1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one?
The canonical SMILES for 1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one is CCC(=O)c1cccc(S(=O)(=O)N2CCCC2C(F)(F)F)c1.
What is the InChIKey of 1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one?
The InChIKey is VYGLCCPELRZIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-2-12(19)10-5-3-6-11(9-10)22(20,21)18-8-4-7-13(18)14(15,16)17/h3,5-6,9,13H,2,4,7-8H2,1H3.
What are the key properties of 1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one?
1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one has a molecular weight of 335.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one is sourced from PubChem (CID 136554850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).