5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile

C12H13F3N2O2S — CID 133299884

IUPAC5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile
SMILESN#CCCCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)20(18,19)11-6-4-10(5-7-11)17-9-3-1-2-8-16/h4-7,17H,1-3,9H2
InChIKeyPOOFGXGBRCNLRF-UHFFFAOYSA-N
MW306.31 g/mol
LogP3.09
Rot. Bonds6

About 5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile

5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile (PubChem CID 133299884) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is 5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile.

Molecular Properties

Compound Name5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile
PubChem CID133299884
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Name5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile
SMILESN#CCCCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)20(18,19)11-6-4-10(5-7-11)17-9-3-1-2-8-16/h4-7,17H,1-3,9H2
InChIKeyPOOFGXGBRCNLRF-UHFFFAOYSA-N
XLogP3.09
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile?
The IUPAC name of 5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile (CID 133299884) is 5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile.
What is the SMILES notation for 5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile?
The canonical SMILES for 5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile is N#CCCCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile?
The InChIKey is POOFGXGBRCNLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c13-12(14,15)20(18,19)11-6-4-10(5-7-11)17-9-3-1-2-8-16/h4-7,17H,1-3,9H2.
What are the key properties of 5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile?
5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile has a molecular weight of 306.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile is sourced from PubChem (CID 133299884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).