1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol

C12H21F2NO3S — CID 128583963

IUPAC1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol
SMILESO=S(=O)(CC1CCCCC1)N1CCC(O)(C(F)F)C1
InChIInChI=1S/C12H21F2NO3S/c13-11(14)12(16)6-7-15(9-12)19(17,18)8-10-4-2-1-3-5-10/h10-11,16H,1-9H2
InChIKeyAQSSMVGQANDKMJ-UHFFFAOYSA-N
MW297.37 g/mol
LogP1.60
Rot. Bonds4

About 1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol

1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol (PubChem CID 128583963) has the molecular formula C12H21F2NO3S and a molecular weight of 297.37 g/mol. Its IUPAC name is 1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol
PubChem CID128583963
Molecular FormulaC12H21F2NO3S
Molecular Weight297.37 g/mol
Exact Mass297.12
IUPAC Name1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol
SMILESO=S(=O)(CC1CCCCC1)N1CCC(O)(C(F)F)C1
InChIInChI=1S/C12H21F2NO3S/c13-11(14)12(16)6-7-15(9-12)19(17,18)8-10-4-2-1-3-5-10/h10-11,16H,1-9H2
InChIKeyAQSSMVGQANDKMJ-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol (CID 128583963) is 1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol is O=S(=O)(CC1CCCCC1)N1CCC(O)(C(F)F)C1.
What is the InChIKey of 1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol?
The InChIKey is AQSSMVGQANDKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3S/c13-11(14)12(16)6-7-15(9-12)19(17,18)8-10-4-2-1-3-5-10/h10-11,16H,1-9H2.
What are the key properties of 1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol?
1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol has a molecular weight of 297.37 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethylsulfonyl)-3-(difluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 128583963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).