5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine

C11H13F4N3O3S — CID 121017668

IUPAC5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine
SMILESO=S(=O)(CCC(F)(F)F)N1CCC(Oc2ncc(F)cn2)C1
InChIInChI=1S/C11H13F4N3O3S/c12-8-5-16-10(17-6-8)21-9-1-3-18(7-9)22(19,20)4-2-11(13,14)15/h5-6,9H,1-4,7H2
InChIKeyZMCMWSQYQOCBFP-UHFFFAOYSA-N
MW343.30 g/mol
LogP1.35
Rot. Bonds5

About 5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine

5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine (PubChem CID 121017668) has the molecular formula C11H13F4N3O3S and a molecular weight of 343.30 g/mol. Its IUPAC name is 5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine
PubChem CID121017668
Molecular FormulaC11H13F4N3O3S
Molecular Weight343.30 g/mol
Exact Mass343.06
IUPAC Name5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine
SMILESO=S(=O)(CCC(F)(F)F)N1CCC(Oc2ncc(F)cn2)C1
InChIInChI=1S/C11H13F4N3O3S/c12-8-5-16-10(17-6-8)21-9-1-3-18(7-9)22(19,20)4-2-11(13,14)15/h5-6,9H,1-4,7H2
InChIKeyZMCMWSQYQOCBFP-UHFFFAOYSA-N
XLogP1.35
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-((5-fluoropyrimidin-2-yl)oxy)-N,N-dimethylpyrrolidine-1-sulfonamide
CID 119100423
2-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-5-fluoropyrimidine
CID 129524224
5-bromo-2-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine
CID 129564143
(1R,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122701438
(1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701611
(1S,2R)-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122702200
1-(5-Fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122702643
(1R,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfinamide
CID 126592599
(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 132086666
1-(5-Fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 132086667
(1R,2S)-1-(2,2-difluoroethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134532121
1-(5-Fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonic acid
CID 134541108

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine?
The IUPAC name of 5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine (CID 121017668) is 5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine.
What is the SMILES notation for 5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine?
The canonical SMILES for 5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine is O=S(=O)(CCC(F)(F)F)N1CCC(Oc2ncc(F)cn2)C1.
What is the InChIKey of 5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine?
The InChIKey is ZMCMWSQYQOCBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4N3O3S/c12-8-5-16-10(17-6-8)21-9-1-3-18(7-9)22(19,20)4-2-11(13,14)15/h5-6,9H,1-4,7H2.
What are the key properties of 5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine?
5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine has a molecular weight of 343.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxypyrimidine is sourced from PubChem (CID 121017668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).