2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile

C13H12F3NO2S — CID 106585514

IUPAC2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CS(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C13H12F3NO2S/c14-13(15,16)10-3-1-2-4-11(10)20(18,19)9-12(5-6-12)7-8-17/h1-4H,5-7,9H2
InChIKeyVEYFTTWVWOIITI-UHFFFAOYSA-N
MW303.30 g/mol
LogP3.17
Rot. Bonds4

About 2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile

2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile (PubChem CID 106585514) has the molecular formula C13H12F3NO2S and a molecular weight of 303.30 g/mol. Its IUPAC name is 2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile
PubChem CID106585514
Molecular FormulaC13H12F3NO2S
Molecular Weight303.30 g/mol
Exact Mass303.05
IUPAC Name2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CS(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C13H12F3NO2S/c14-13(15,16)10-3-1-2-4-11(10)20(18,19)9-12(5-6-12)7-8-17/h1-4H,5-7,9H2
InChIKeyVEYFTTWVWOIITI-UHFFFAOYSA-N
XLogP3.17
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile (CID 106585514) is 2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile is N#CCC1(CS(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile?
The InChIKey is VEYFTTWVWOIITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2S/c14-13(15,16)10-3-1-2-4-11(10)20(18,19)9-12(5-6-12)7-8-17/h1-4H,5-7,9H2.
What are the key properties of 2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile?
2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile has a molecular weight of 303.30 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 106585514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).