5-(4-amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile

C15H10BrF3N2S — CID 177318758

IUPAC5-(4-amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile
SMILESCCc1c(N)c(F)c(F)c(Sc2ccc(F)c(C#N)c2)c1Br
InChIInChI=1S/C15H10BrF3N2S/c1-2-9-11(16)15(13(19)12(18)14(9)21)22-8-3-4-10(17)7(5-8)6-20/h3-5H,2,21H2,1H3
InChIKeyAGQIICPUECNODH-UHFFFAOYSA-N
MW387.22 g/mol
LogP5.03
Rot. Bonds3

About 5-(4-amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile

5-(4-amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile (PubChem CID 177318758) has the molecular formula C15H10BrF3N2S and a molecular weight of 387.22 g/mol. Its IUPAC name is 5-(4-amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(4-amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile
PubChem CID177318758
Molecular FormulaC15H10BrF3N2S
Molecular Weight387.22 g/mol
Exact Mass385.97
IUPAC Name5-(4-amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile
SMILESCCc1c(N)c(F)c(F)c(Sc2ccc(F)c(C#N)c2)c1Br
InChIInChI=1S/C15H10BrF3N2S/c1-2-9-11(16)15(13(19)12(18)14(9)21)22-8-3-4-10(17)7(5-8)6-20/h3-5H,2,21H2,1H3
InChIKeyAGQIICPUECNODH-UHFFFAOYSA-N
XLogP5.03
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.22
LogP ≤ 55.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile?
The IUPAC name of 5-(4-amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile (CID 177318758) is 5-(4-amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile.
What is the SMILES notation for 5-(4-amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile?
The canonical SMILES for 5-(4-amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile is CCc1c(N)c(F)c(F)c(Sc2ccc(F)c(C#N)c2)c1Br.
What is the InChIKey of 5-(4-amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile?
The InChIKey is AGQIICPUECNODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2S/c1-2-9-11(16)15(13(19)12(18)14(9)21)22-8-3-4-10(17)7(5-8)6-20/h3-5H,2,21H2,1H3.
What are the key properties of 5-(4-amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile?
5-(4-amino-2-bromo-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile has a molecular weight of 387.22 g/mol, XLogP of 5.03, 3 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-3-ethyl-5,6-difluorophenyl)sulfanyl-2-fluorobenzonitrile is sourced from PubChem (CID 177318758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).