1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile

C6H6F3NO2S — CID 130683227

IUPAC1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile
SMILESN#CC1(CS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C6H6F3NO2S/c7-6(8,9)13(11,12)4-5(3-10)1-2-5/h1-2,4H2
InChIKeyFXXIXZJCHNNBEP-UHFFFAOYSA-N
MW213.18 g/mol
LogP1.22
Rot. Bonds2

About 1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile

1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile (PubChem CID 130683227) has the molecular formula C6H6F3NO2S and a molecular weight of 213.18 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile
PubChem CID130683227
Molecular FormulaC6H6F3NO2S
Molecular Weight213.18 g/mol
Exact Mass213.01
IUPAC Name1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile
SMILESN#CC1(CS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C6H6F3NO2S/c7-6(8,9)13(11,12)4-5(3-10)1-2-5/h1-2,4H2
InChIKeyFXXIXZJCHNNBEP-UHFFFAOYSA-N
XLogP1.22
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile (CID 130683227) is 1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile is N#CC1(CS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile?
The InChIKey is FXXIXZJCHNNBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO2S/c7-6(8,9)13(11,12)4-5(3-10)1-2-5/h1-2,4H2.
What are the key properties of 1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile?
1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile has a molecular weight of 213.18 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonylmethyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 130683227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).