3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile

C15H10BrF2NO2S — CID 138637691

IUPAC3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2ccc(SC(F)F)c(CO)c2Br)c1
InChIInChI=1S/C15H10BrF2NO2S/c16-14-11(8-20)13(22-15(17)18)5-4-12(14)21-10-3-1-2-9(6-10)7-19/h1-6,15,20H,8H2
InChIKeyUQXRCJJPCMPSEL-UHFFFAOYSA-N
MW386.22 g/mol
LogP4.92
Rot. Bonds5

About 3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile

3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile (PubChem CID 138637691) has the molecular formula C15H10BrF2NO2S and a molecular weight of 386.22 g/mol. Its IUPAC name is 3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile
PubChem CID138637691
Molecular FormulaC15H10BrF2NO2S
Molecular Weight386.22 g/mol
Exact Mass384.96
IUPAC Name3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2ccc(SC(F)F)c(CO)c2Br)c1
InChIInChI=1S/C15H10BrF2NO2S/c16-14-11(8-20)13(22-15(17)18)5-4-12(14)21-10-3-1-2-9(6-10)7-19/h1-6,15,20H,8H2
InChIKeyUQXRCJJPCMPSEL-UHFFFAOYSA-N
XLogP4.92
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile
CID 138638029
5-bromo-2-(3-cyanophenoxy)benzoic acid
CID 114061355
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
3-(2-methylsulfanylphenoxy)benzonitrile
CID 102818123
3-(2-amino-3-bromophenoxy)benzonitrile
CID 170702744
3-(difluoromethoxy)benzonitrile
CID 2736988
3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
CID 63372254
3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile
CID 162518166
3-[5-(hydroxymethyl)furan-2-yl]oxybenzonitrile
CID 139818122
3-[(4-bromo-1,3-thiazol-2-yl)oxy]benzonitrile
CID 79400583
3-(2-chlorophenoxy)benzonitrile
CID 22148146
N-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 151246412

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile?
The IUPAC name of 3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile (CID 138637691) is 3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile is N#Cc1cccc(Oc2ccc(SC(F)F)c(CO)c2Br)c1.
What is the InChIKey of 3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile?
The InChIKey is UQXRCJJPCMPSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2NO2S/c16-14-11(8-20)13(22-15(17)18)5-4-12(14)21-10-3-1-2-9(6-10)7-19/h1-6,15,20H,8H2.
What are the key properties of 3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile?
3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile has a molecular weight of 386.22 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(difluoromethylsulfanyl)-3-(hydroxymethyl)phenoxy]benzonitrile is sourced from PubChem (CID 138637691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).