2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile

C13H8F2N2S — CID 135223498

IUPAC2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile
SMILESN#Cc1cc(Sc2cc(F)cc(F)c2)ccc1N
InChIInChI=1S/C13H8F2N2S/c14-9-4-10(15)6-12(5-9)18-11-1-2-13(17)8(3-11)7-16/h1-6H,17H2
InChIKeyLBZPULMGJSXWAG-UHFFFAOYSA-N
MW262.28 g/mol
LogP3.57
Rot. Bonds2

About 2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile

2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile (PubChem CID 135223498) has the molecular formula C13H8F2N2S and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile
PubChem CID135223498
Molecular FormulaC13H8F2N2S
Molecular Weight262.28 g/mol
Exact Mass262.04
IUPAC Name2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile
SMILESN#Cc1cc(Sc2cc(F)cc(F)c2)ccc1N
InChIInChI=1S/C13H8F2N2S/c14-9-4-10(15)6-12(5-9)18-11-1-2-13(17)8(3-11)7-16/h1-6H,17H2
InChIKeyLBZPULMGJSXWAG-UHFFFAOYSA-N
XLogP3.57
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 53.57
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 2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile?
The IUPAC name of 2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile (CID 135223498) is 2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile?
The canonical SMILES for 2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile is N#Cc1cc(Sc2cc(F)cc(F)c2)ccc1N.
What is the InChIKey of 2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile?
The InChIKey is LBZPULMGJSXWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2S/c14-9-4-10(15)6-12(5-9)18-11-1-2-13(17)8(3-11)7-16/h1-6H,17H2.
What are the key properties of 2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile?
2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile has a molecular weight of 262.28 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,5-difluorophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 135223498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).