1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile

C9H13F3N2O2S — CID 83060111

IUPAC1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H13F3N2O2S/c10-9(11,12)4-2-6-17(15,16)14-5-1-3-8(14)7-13/h8H,1-6H2
InChIKeyZHNSYTYWNZYOPX-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.65
Rot. Bonds4

About 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile

1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile (PubChem CID 83060111) has the molecular formula C9H13F3N2O2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile
PubChem CID83060111
Molecular FormulaC9H13F3N2O2S
Molecular Weight270.28 g/mol
Exact Mass270.06
IUPAC Name1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H13F3N2O2S/c10-9(11,12)4-2-6-17(15,16)14-5-1-3-8(14)7-13/h8H,1-6H2
InChIKeyZHNSYTYWNZYOPX-UHFFFAOYSA-N
XLogP1.65
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile (CID 83060111) is 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile is N#CC1CCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile?
The InChIKey is ZHNSYTYWNZYOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2S/c10-9(11,12)4-2-6-17(15,16)14-5-1-3-8(14)7-13/h8H,1-6H2.
What are the key properties of 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile?
1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile has a molecular weight of 270.28 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 83060111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).