4-bromo-2-(trifluoromethyl)benzoyl isocyanate

C9H3BrF3NO2 — CID 107333807

IUPAC4-bromo-2-(trifluoromethyl)benzoyl isocyanate
SMILESO=C=NC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H3BrF3NO2/c10-5-1-2-6(8(16)14-4-15)7(3-5)9(11,12)13/h1-3H
InChIKeyOYEOAPRWSLIPGP-UHFFFAOYSA-N
MW294.03 g/mol
LogP2.94
Rot. Bonds1

About 4-bromo-2-(trifluoromethyl)benzoyl isocyanate

4-bromo-2-(trifluoromethyl)benzoyl isocyanate (PubChem CID 107333807) has the molecular formula C9H3BrF3NO2 and a molecular weight of 294.03 g/mol. Its IUPAC name is 4-bromo-2-(trifluoromethyl)benzoyl isocyanate.

Molecular Properties

Compound Name4-bromo-2-(trifluoromethyl)benzoyl isocyanate
PubChem CID107333807
Molecular FormulaC9H3BrF3NO2
Molecular Weight294.03 g/mol
Exact Mass292.93
IUPAC Name4-bromo-2-(trifluoromethyl)benzoyl isocyanate
SMILESO=C=NC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H3BrF3NO2/c10-5-1-2-6(8(16)14-4-15)7(3-5)9(11,12)13/h1-3H
InChIKeyOYEOAPRWSLIPGP-UHFFFAOYSA-N
XLogP2.94
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.03
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate
CID 107333094
1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146011254
1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146011270
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 79189818
(3-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 63943403
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 63409909
[4-bromo-2-(trifluoromethyl)phenyl]-thiophen-2-ylmethanone
CID 62690339
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107332977
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dichlorophenyl)methanone
CID 63409381
4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
CID 107333591
[4-bromo-2-(trifluoromethyl)phenyl]-(2,5-dimethylfuran-3-yl)methanone
CID 107332666

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(trifluoromethyl)benzoyl isocyanate?
The IUPAC name of 4-bromo-2-(trifluoromethyl)benzoyl isocyanate (CID 107333807) is 4-bromo-2-(trifluoromethyl)benzoyl isocyanate.
What is the SMILES notation for 4-bromo-2-(trifluoromethyl)benzoyl isocyanate?
The canonical SMILES for 4-bromo-2-(trifluoromethyl)benzoyl isocyanate is O=C=NC(=O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-2-(trifluoromethyl)benzoyl isocyanate?
The InChIKey is OYEOAPRWSLIPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF3NO2/c10-5-1-2-6(8(16)14-4-15)7(3-5)9(11,12)13/h1-3H.
What are the key properties of 4-bromo-2-(trifluoromethyl)benzoyl isocyanate?
4-bromo-2-(trifluoromethyl)benzoyl isocyanate has a molecular weight of 294.03 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(trifluoromethyl)benzoyl isocyanate is sourced from PubChem (CID 107333807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).