2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile

C14H9BrF2N2S — CID 102853861

IUPAC2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(Nc2cc(Br)c(F)cc2F)c1C#N
InChIInChI=1S/C14H9BrF2N2S/c1-20-14-4-2-3-12(8(14)7-18)19-13-5-9(15)10(16)6-11(13)17/h2-6,19H,1H3
InChIKeyLWFLZDJEXWWQFF-UHFFFAOYSA-N
MW355.21 g/mol
LogP5.06
Rot. Bonds3

About 2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile

2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile (PubChem CID 102853861) has the molecular formula C14H9BrF2N2S and a molecular weight of 355.21 g/mol. Its IUPAC name is 2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile
PubChem CID102853861
Molecular FormulaC14H9BrF2N2S
Molecular Weight355.21 g/mol
Exact Mass353.96
IUPAC Name2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(Nc2cc(Br)c(F)cc2F)c1C#N
InChIInChI=1S/C14H9BrF2N2S/c1-20-14-4-2-3-12(8(14)7-18)19-13-5-9(15)10(16)6-11(13)17/h2-6,19H,1H3
InChIKeyLWFLZDJEXWWQFF-UHFFFAOYSA-N
XLogP5.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.21
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile (CID 102853861) is 2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile is CSc1cccc(Nc2cc(Br)c(F)cc2F)c1C#N.
What is the InChIKey of 2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile?
The InChIKey is LWFLZDJEXWWQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2S/c1-20-14-4-2-3-12(8(14)7-18)19-13-5-9(15)10(16)6-11(13)17/h2-6,19H,1H3.
What are the key properties of 2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile?
2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile has a molecular weight of 355.21 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-difluoroanilino)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 102853861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).