4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile

C18H6BrF12NS — CID 173054750

IUPAC4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(Br)cc(SC(F)(F)F)cc2C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H6BrF12NS/c19-12-6-10(33-18(29,30)31)5-11(13(12)9-3-1-8(7-32)2-4-9)14(20,16(23,24)25)15(21,22)17(26,27)28/h1-6H
InChIKeyYSKDRDPROGORRO-UHFFFAOYSA-N
MW576.20 g/mol
LogP8.52
Rot. Bonds4

About 4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile

4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile (PubChem CID 173054750) has the molecular formula C18H6BrF12NS and a molecular weight of 576.20 g/mol. Its IUPAC name is 4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile
PubChem CID173054750
Molecular FormulaC18H6BrF12NS
Molecular Weight576.20 g/mol
Exact Mass574.92
IUPAC Name4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(Br)cc(SC(F)(F)F)cc2C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H6BrF12NS/c19-12-6-10(33-18(29,30)31)5-11(13(12)9-3-1-8(7-32)2-4-9)14(20,16(23,24)25)15(21,22)17(26,27)28/h1-6H
InChIKeyYSKDRDPROGORRO-UHFFFAOYSA-N
XLogP8.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.20
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile?
The IUPAC name of 4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile (CID 173054750) is 4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile?
The canonical SMILES for 4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile is N#Cc1ccc(-c2c(Br)cc(SC(F)(F)F)cc2C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile?
The InChIKey is YSKDRDPROGORRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6BrF12NS/c19-12-6-10(33-18(29,30)31)5-11(13(12)9-3-1-8(7-32)2-4-9)14(20,16(23,24)25)15(21,22)17(26,27)28/h1-6H.
What are the key properties of 4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile?
4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile has a molecular weight of 576.20 g/mol, XLogP of 8.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile is sourced from PubChem (CID 173054750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).