3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine

C20H15F10NO2S — CID 118207997

IUPAC3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C20H15F10NO2S/c21-17(19(25,26)27,20(28,29)30)13-6-4-12(5-7-13)16(8-9-31-11-16)34(32,33)15-3-1-2-14(10-15)18(22,23)24/h1-7,10,31H,8-9,11H2
InChIKeyLCXXZHHNKDOCLK-UHFFFAOYSA-N
MW523.39 g/mol
LogP5.66
Rot. Bonds4

About 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine

3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine (PubChem CID 118207997) has the molecular formula C20H15F10NO2S and a molecular weight of 523.39 g/mol. Its IUPAC name is 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
PubChem CID118207997
Molecular FormulaC20H15F10NO2S
Molecular Weight523.39 g/mol
Exact Mass523.07
IUPAC Name3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C20H15F10NO2S/c21-17(19(25,26)27,20(28,29)30)13-6-4-12(5-7-13)16(8-9-31-11-16)34(32,33)15-3-1-2-14(10-15)18(22,23)24/h1-7,10,31H,8-9,11H2
InChIKeyLCXXZHHNKDOCLK-UHFFFAOYSA-N
XLogP5.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.39
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol
CID 174943754
3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine
CID 123886335
cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone
CID 134374196
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-methylcyclohexan-1-amine
CID 118209359
1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene
CID 150543071
(3R)-3-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 124566972
(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine
CID 118207930
N-[(3-hydroxypiperidin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 122572400
1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 144882080
3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutan-1-amine;hydrochloride
CID 122669304
3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile
CID 118218401
3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde
CID 134374480

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The IUPAC name of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine (CID 118207997) is 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The canonical SMILES for 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine is O=S(=O)(c1cccc(C(F)(F)F)c1)C1(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CCNC1.
What is the InChIKey of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The InChIKey is LCXXZHHNKDOCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F10NO2S/c21-17(19(25,26)27,20(28,29)30)13-6-4-12(5-7-13)16(8-9-31-11-16)34(32,33)15-3-1-2-14(10-15)18(22,23)24/h1-7,10,31H,8-9,11H2.
What are the key properties of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine has a molecular weight of 523.39 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 118207997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).