4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile

C13H7ClF2N2S — CID 55180242

IUPAC4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile
SMILESN#Cc1ccc(Sc2c(F)cc(N)cc2F)c(Cl)c1
InChIInChI=1S/C13H7ClF2N2S/c14-9-3-7(6-17)1-2-12(9)19-13-10(15)4-8(18)5-11(13)16/h1-5H,18H2
InChIKeyLDDSSPHDMMUINY-UHFFFAOYSA-N
MW296.73 g/mol
LogP4.22
Rot. Bonds2

About 4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile

4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile (PubChem CID 55180242) has the molecular formula C13H7ClF2N2S and a molecular weight of 296.73 g/mol. Its IUPAC name is 4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile
PubChem CID55180242
Molecular FormulaC13H7ClF2N2S
Molecular Weight296.73 g/mol
Exact Mass296.00
IUPAC Name4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile
SMILESN#Cc1ccc(Sc2c(F)cc(N)cc2F)c(Cl)c1
InChIInChI=1S/C13H7ClF2N2S/c14-9-3-7(6-17)1-2-12(9)19-13-10(15)4-8(18)5-11(13)16/h1-5H,18H2
InChIKeyLDDSSPHDMMUINY-UHFFFAOYSA-N
XLogP4.22
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile?
The IUPAC name of 4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile (CID 55180242) is 4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile.
What is the SMILES notation for 4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile?
The canonical SMILES for 4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile is N#Cc1ccc(Sc2c(F)cc(N)cc2F)c(Cl)c1.
What is the InChIKey of 4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile?
The InChIKey is LDDSSPHDMMUINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2N2S/c14-9-3-7(6-17)1-2-12(9)19-13-10(15)4-8(18)5-11(13)16/h1-5H,18H2.
What are the key properties of 4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile?
4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile has a molecular weight of 296.73 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile is sourced from PubChem (CID 55180242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).