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

C17H6BrF10NS — CID 173054827

IUPAC4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(Br)cc(SC(F)(F)F)cc2C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H6BrF10NS/c18-12-6-10(30-17(26,27)28)5-11(14(19,15(20,21)22)16(23,24)25)13(12)9-3-1-8(7-29)2-4-9/h1-6H
InChIKeyOKAUPEPEEXGQBO-UHFFFAOYSA-N
MW526.19 g/mol
LogP7.89
Rot. Bonds3

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

4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile (PubChem CID 173054827) has the molecular formula C17H6BrF10NS and a molecular weight of 526.19 g/mol. Its IUPAC name is 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile
PubChem CID173054827
Molecular FormulaC17H6BrF10NS
Molecular Weight526.19 g/mol
Exact Mass524.92
IUPAC Name4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(Br)cc(SC(F)(F)F)cc2C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H6BrF10NS/c18-12-6-10(30-17(26,27)28)5-11(14(19,15(20,21)22)16(23,24)25)13(12)9-3-1-8(7-29)2-4-9/h1-6H
InChIKeyOKAUPEPEEXGQBO-UHFFFAOYSA-N
XLogP7.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.19
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile?
The IUPAC name of 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile (CID 173054827) is 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile?
The canonical SMILES for 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-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)F)cc1.
What is the InChIKey of 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile?
The InChIKey is OKAUPEPEEXGQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6BrF10NS/c18-12-6-10(30-17(26,27)28)5-11(14(19,15(20,21)22)16(23,24)25)13(12)9-3-1-8(7-29)2-4-9/h1-6H.
What are the key properties of 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile?
4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile has a molecular weight of 526.19 g/mol, XLogP of 7.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile is sourced from PubChem (CID 173054827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).