4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate

C9H3BrF3NOS — CID 107333094

IUPAC4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate
SMILESO=C(N=C=S)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H3BrF3NOS/c10-5-1-2-6(8(15)14-4-16)7(3-5)9(11,12)13/h1-3H
InChIKeyLBGWKIFRABZKMO-UHFFFAOYSA-N
MW310.09 g/mol
LogP3.71
Rot. Bonds1

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

4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate (PubChem CID 107333094) has the molecular formula C9H3BrF3NOS and a molecular weight of 310.09 g/mol. Its IUPAC name is 4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate.

Molecular Properties

Compound Name4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate
PubChem CID107333094
Molecular FormulaC9H3BrF3NOS
Molecular Weight310.09 g/mol
Exact Mass308.91
IUPAC Name4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate
SMILESO=C(N=C=S)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H3BrF3NOS/c10-5-1-2-6(8(15)14-4-16)7(3-5)9(11,12)13/h1-3H
InChIKeyLBGWKIFRABZKMO-UHFFFAOYSA-N
XLogP3.71
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(trifluoromethyl)benzoyl isocyanate
CID 107333807
2,5-dibromobenzoyl isothiocyanate
CID 114374148
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
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107332977
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-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
CID 107333591
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dichlorophenyl)methanone
CID 63409381

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate?
The IUPAC name of 4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate (CID 107333094) is 4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate.
What is the SMILES notation for 4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate?
The canonical SMILES for 4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate is O=C(N=C=S)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate?
The InChIKey is LBGWKIFRABZKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF3NOS/c10-5-1-2-6(8(15)14-4-16)7(3-5)9(11,12)13/h1-3H.
What are the key properties of 4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate?
4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate has a molecular weight of 310.09 g/mol, XLogP of 3.71, 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 isothiocyanate is sourced from PubChem (CID 107333094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).