3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile

C15H18F2N2O2S — CID 77462290

IUPAC3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile
SMILESCC(C)(C)S(=O)(=O)N1CC(F)CC1c1cc(F)cc(C#N)c1
InChIInChI=1S/C15H18F2N2O2S/c1-15(2,3)22(20,21)19-9-13(17)7-14(19)11-4-10(8-18)5-12(16)6-11/h4-6,13-14H,7,9H2,1-3H3
InChIKeyYCUQINVZNWRZHE-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.91
Rot. Bonds2

About 3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile

3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile (PubChem CID 77462290) has the molecular formula C15H18F2N2O2S and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile
PubChem CID77462290
Molecular FormulaC15H18F2N2O2S
Molecular Weight328.38 g/mol
Exact Mass328.11
IUPAC Name3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile
SMILESCC(C)(C)S(=O)(=O)N1CC(F)CC1c1cc(F)cc(C#N)c1
InChIInChI=1S/C15H18F2N2O2S/c1-15(2,3)22(20,21)19-9-13(17)7-14(19)11-4-10(8-18)5-12(16)6-11/h4-6,13-14H,7,9H2,1-3H3
InChIKeyYCUQINVZNWRZHE-UHFFFAOYSA-N
XLogP2.91
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile (CID 77462290) is 3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile is CC(C)(C)S(=O)(=O)N1CC(F)CC1c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile?
The InChIKey is YCUQINVZNWRZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2S/c1-15(2,3)22(20,21)19-9-13(17)7-14(19)11-4-10(8-18)5-12(16)6-11/h4-6,13-14H,7,9H2,1-3H3.
What are the key properties of 3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile?
3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile has a molecular weight of 328.38 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 77462290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).