1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile

C13H13F2NO2S — CID 64997987

IUPAC1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile
SMILESCCC1CC(C#N)(S(=O)(=O)c2cc(F)ccc2F)C1
InChIInChI=1S/C13H13F2NO2S/c1-2-9-6-13(7-9,8-16)19(17,18)12-5-10(14)3-4-11(12)15/h3-5,9H,2,6-7H2,1H3
InChIKeyYSWYDISHWGUZBH-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.82
Rot. Bonds3

About 1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile

1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile (PubChem CID 64997987) has the molecular formula C13H13F2NO2S and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile
PubChem CID64997987
Molecular FormulaC13H13F2NO2S
Molecular Weight285.31 g/mol
Exact Mass285.06
IUPAC Name1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile
SMILESCCC1CC(C#N)(S(=O)(=O)c2cc(F)ccc2F)C1
InChIInChI=1S/C13H13F2NO2S/c1-2-9-6-13(7-9,8-16)19(17,18)12-5-10(14)3-4-11(12)15/h3-5,9H,2,6-7H2,1H3
InChIKeyYSWYDISHWGUZBH-UHFFFAOYSA-N
XLogP2.82
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile (CID 64997987) is 1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile is CCC1CC(C#N)(S(=O)(=O)c2cc(F)ccc2F)C1.
What is the InChIKey of 1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile?
The InChIKey is YSWYDISHWGUZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2S/c1-2-9-6-13(7-9,8-16)19(17,18)12-5-10(14)3-4-11(12)15/h3-5,9H,2,6-7H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile?
1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile has a molecular weight of 285.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile is sourced from PubChem (CID 64997987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).