3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol

C9H16F3NO3S — CID 113356087

IUPAC3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol
SMILESCC1(O)CCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C9H16F3NO3S/c1-8(14)4-5-13(7-8)17(15,16)6-2-3-9(10,11)12/h14H,2-7H2,1H3
InChIKeyFIOSIILUXGIKTQ-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.12
Rot. Bonds4

About 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol

3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol (PubChem CID 113356087) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol
PubChem CID113356087
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol
SMILESCC1(O)CCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C9H16F3NO3S/c1-8(14)4-5-13(7-8)17(15,16)6-2-3-9(10,11)12/h14H,2-7H2,1H3
InChIKeyFIOSIILUXGIKTQ-UHFFFAOYSA-N
XLogP1.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-cyclobutylsulfonyl-3-methylpyrrolidin-3-ol
CID 164634547
N-ethyl-4,4,4-trifluoro-N-(2-hydroxy-2-methylpropyl)butane-1-sulfonamide
CID 83057924
3-Ethyl-1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-ol
CID 83058646
1-Methylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 86769483
(3R)-1-methylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97217918
(3S)-1-methylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97217919
3-Methyl-1-(trifluoromethylsulfonyl)pyrrolidin-3-ol
CID 103357540
1-(Difluoromethylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871370
3-[(4,4-Difluoropiperidin-1-yl)methyl]-1-propan-2-ylsulfonylpyrrolidin-3-ol
CID 110098088
3-[(4,4-Difluoropiperidin-1-yl)methyl]-1-ethylsulfonylpyrrolidin-3-ol
CID 110108990
3-[(4,4-Difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol
CID 110108991
1-(1-Aminobutan-2-ylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 112737677

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol?
The IUPAC name of 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol (CID 113356087) is 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol.
What is the SMILES notation for 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol?
The canonical SMILES for 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol is CC1(O)CCN(S(=O)(=O)CCCC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol?
The InChIKey is FIOSIILUXGIKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c1-8(14)4-5-13(7-8)17(15,16)6-2-3-9(10,11)12/h14H,2-7H2,1H3.
What are the key properties of 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol?
3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol has a molecular weight of 275.29 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol is sourced from PubChem (CID 113356087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).