5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile

C13H5BrF3IN2S — CID 177318762

IUPAC5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile
SMILESN#Cc1cc(Sc2c(F)c(F)c(N)c(I)c2Br)ccc1F
InChIInChI=1S/C13H5BrF3IN2S/c14-8-11(18)12(20)9(16)10(17)13(8)21-6-1-2-7(15)5(3-6)4-19/h1-3H,20H2
InChIKeyOZCBJXJVSXYSDE-UHFFFAOYSA-N
MW485.07 g/mol
LogP5.08
Rot. Bonds2

About 5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile

5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile (PubChem CID 177318762) has the molecular formula C13H5BrF3IN2S and a molecular weight of 485.07 g/mol. Its IUPAC name is 5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile
PubChem CID177318762
Molecular FormulaC13H5BrF3IN2S
Molecular Weight485.07 g/mol
Exact Mass483.84
IUPAC Name5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile
SMILESN#Cc1cc(Sc2c(F)c(F)c(N)c(I)c2Br)ccc1F
InChIInChI=1S/C13H5BrF3IN2S/c14-8-11(18)12(20)9(16)10(17)13(8)21-6-1-2-7(15)5(3-6)4-19/h1-3H,20H2
InChIKeyOZCBJXJVSXYSDE-UHFFFAOYSA-N
XLogP5.08
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile?
The IUPAC name of 5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile (CID 177318762) is 5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile.
What is the SMILES notation for 5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile?
The canonical SMILES for 5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile is N#Cc1cc(Sc2c(F)c(F)c(N)c(I)c2Br)ccc1F.
What is the InChIKey of 5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile?
The InChIKey is OZCBJXJVSXYSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrF3IN2S/c14-8-11(18)12(20)9(16)10(17)13(8)21-6-1-2-7(15)5(3-6)4-19/h1-3H,20H2.
What are the key properties of 5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile?
5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile has a molecular weight of 485.07 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2-bromo-5,6-difluoro-3-iodophenyl)sulfanyl-2-fluorobenzonitrile is sourced from PubChem (CID 177318762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).