2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine

C12H16F2N2O2S — CID 154780352

IUPAC2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine
SMILESCCS(=O)(=O)c1cccnc1N1CCC(C(F)F)C1
InChIInChI=1S/C12H16F2N2O2S/c1-2-19(17,18)10-4-3-6-15-12(10)16-7-5-9(8-16)11(13)14/h3-4,6,9,11H,2,5,7-8H2,1H3
InChIKeyMXCIESMPJVFKRV-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.97
Rot. Bonds4

About 2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine

2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine (PubChem CID 154780352) has the molecular formula C12H16F2N2O2S and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine.

Molecular Properties

Compound Name2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine
PubChem CID154780352
Molecular FormulaC12H16F2N2O2S
Molecular Weight290.33 g/mol
Exact Mass290.09
IUPAC Name2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine
SMILESCCS(=O)(=O)c1cccnc1N1CCC(C(F)F)C1
InChIInChI=1S/C12H16F2N2O2S/c1-2-19(17,18)10-4-3-6-15-12(10)16-7-5-9(8-16)11(13)14/h3-4,6,9,11H,2,5,7-8H2,1H3
InChIKeyMXCIESMPJVFKRV-UHFFFAOYSA-N
XLogP1.97
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]pyridin-3-amine
CID 129498833
2-[3-(difluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 121201168
2-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129499940
2-[(3R)-3-(difluoromethyl)piperidin-1-yl]pyridin-3-amine
CID 129493941
2-chloro-3-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]pyrazine
CID 129499164
[2-[4-(difluoromethyl)piperidin-1-yl]-3-pyridinyl]methanamine
CID 175948489
3-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-ol
CID 114680845
2-[4-(bromomethyl)piperidin-1-yl]-3-methylsulfonylpyridine
CID 114599919
2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid
CID 114598312
1-(3-methylsulfonyl-2-pyridinyl)-N-propylpiperidin-3-amine
CID 114598203
3-ethyl-2-(4-fluoropiperidin-1-yl)pyridine
CID 90352576
N-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-3-yl]methyl]ethanamine
CID 114599573

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine?
The IUPAC name of 2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine (CID 154780352) is 2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine.
What is the SMILES notation for 2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine?
The canonical SMILES for 2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine is CCS(=O)(=O)c1cccnc1N1CCC(C(F)F)C1.
What is the InChIKey of 2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine?
The InChIKey is MXCIESMPJVFKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S/c1-2-19(17,18)10-4-3-6-15-12(10)16-7-5-9(8-16)11(13)14/h3-4,6,9,11H,2,5,7-8H2,1H3.
What are the key properties of 2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine?
2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine has a molecular weight of 290.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine is sourced from PubChem (CID 154780352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).