2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene

C9H4BrF4NOS — CID 21332225

IUPAC2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene
SMILESO=C=Nc1ccc(SC(F)(F)C(F)F)c(Br)c1
InChIInChI=1S/C9H4BrF4NOS/c10-6-3-5(15-4-16)1-2-7(6)17-9(13,14)8(11)12/h1-3,8H
InChIKeyWUCBSCBNEMPMJD-UHFFFAOYSA-N
MW330.10 g/mol
LogP4.37
Rot. Bonds4

About 2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene

2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene (PubChem CID 21332225) has the molecular formula C9H4BrF4NOS and a molecular weight of 330.10 g/mol. Its IUPAC name is 2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene.

Molecular Properties

Compound Name2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene
PubChem CID21332225
Molecular FormulaC9H4BrF4NOS
Molecular Weight330.10 g/mol
Exact Mass328.91
IUPAC Name2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene
SMILESO=C=Nc1ccc(SC(F)(F)C(F)F)c(Br)c1
InChIInChI=1S/C9H4BrF4NOS/c10-6-3-5(15-4-16)1-2-7(6)17-9(13,14)8(11)12/h1-3,8H
InChIKeyWUCBSCBNEMPMJD-UHFFFAOYSA-N
XLogP4.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.10
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene?
The IUPAC name of 2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene (CID 21332225) is 2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene.
What is the SMILES notation for 2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene?
The canonical SMILES for 2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene is O=C=Nc1ccc(SC(F)(F)C(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene?
The InChIKey is WUCBSCBNEMPMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF4NOS/c10-6-3-5(15-4-16)1-2-7(6)17-9(13,14)8(11)12/h1-3,8H.
What are the key properties of 2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene?
2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene has a molecular weight of 330.10 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-isocyanato-1-(1,1,2,2-tetrafluoroethylsulfanyl)benzene is sourced from PubChem (CID 21332225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).