2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile

C14H6F5NO2S — CID 165176010

IUPAC2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1cc(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C14H6F5NO2S/c15-12-3-1-9(5-8(12)7-20)23(21,22)10-2-4-13(16)11(6-10)14(17,18)19/h1-6H
InChIKeyZLXGEIJOSWVSGT-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.69
Rot. Bonds2

About 2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile

2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile (PubChem CID 165176010) has the molecular formula C14H6F5NO2S and a molecular weight of 347.26 g/mol. Its IUPAC name is 2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile
PubChem CID165176010
Molecular FormulaC14H6F5NO2S
Molecular Weight347.26 g/mol
Exact Mass347.00
IUPAC Name2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1cc(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C14H6F5NO2S/c15-12-3-1-9(5-8(12)7-20)23(21,22)10-2-4-13(16)11(6-10)14(17,18)19/h1-6H
InChIKeyZLXGEIJOSWVSGT-UHFFFAOYSA-N
XLogP3.69
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile?
The IUPAC name of 2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile (CID 165176010) is 2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile?
The canonical SMILES for 2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile is N#Cc1cc(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile?
The InChIKey is ZLXGEIJOSWVSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F5NO2S/c15-12-3-1-9(5-8(12)7-20)23(21,22)10-2-4-13(16)11(6-10)14(17,18)19/h1-6H.
What are the key properties of 2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile?
2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile has a molecular weight of 347.26 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 165176010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).