4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile

C13H5F4NS — CID 81283065

IUPAC4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Sc2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C13H5F4NS/c14-9-2-1-8(5-10(9)15)19-13-11(16)3-7(6-18)4-12(13)17/h1-5H
InChIKeyZJTYWPZILALYIP-UHFFFAOYSA-N
MW283.25 g/mol
LogP4.27
Rot. Bonds2

About 4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile

4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile (PubChem CID 81283065) has the molecular formula C13H5F4NS and a molecular weight of 283.25 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile
PubChem CID81283065
Molecular FormulaC13H5F4NS
Molecular Weight283.25 g/mol
Exact Mass283.01
IUPAC Name4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Sc2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C13H5F4NS/c14-9-2-1-8(5-10(9)15)19-13-11(16)3-7(6-18)4-12(13)17/h1-5H
InChIKeyZJTYWPZILALYIP-UHFFFAOYSA-N
XLogP4.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-4-carbonitrile
CID 83077186
4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 81294635
4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile
CID 43236041
5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile
CID 115489947
3-(3,4-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133477815
4-tert-butylsulfanyl-3,5-difluorobenzonitrile
CID 81283930
4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile
CID 91876795
4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzenecarboximidamide
CID 81294523
3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 81283858
4-(3,4-difluorophenyl)sulfanylbenzene-1,2-diamine
CID 106748746
6-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-3-carboxylic acid
CID 81293505
4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine
CID 103553867

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile?
The IUPAC name of 4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile (CID 81283065) is 4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile is N#Cc1cc(F)c(Sc2ccc(F)c(F)c2)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile?
The InChIKey is ZJTYWPZILALYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F4NS/c14-9-2-1-8(5-10(9)15)19-13-11(16)3-7(6-18)4-12(13)17/h1-5H.
What are the key properties of 4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile?
4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile has a molecular weight of 283.25 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile is sourced from PubChem (CID 81283065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).