2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene

C8H3BrF3NOS — CID 107336580

IUPAC2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(N=C=S)cc1Br
InChIInChI=1S/C8H3BrF3NOS/c9-6-3-5(13-4-15)1-2-7(6)14-8(10,11)12/h1-3H
InChIKeyMFHVNZPLTIIYHM-UHFFFAOYSA-N
MW298.08 g/mol
LogP4.08
Rot. Bonds2

About 2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene

2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene (PubChem CID 107336580) has the molecular formula C8H3BrF3NOS and a molecular weight of 298.08 g/mol. Its IUPAC name is 2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene
PubChem CID107336580
Molecular FormulaC8H3BrF3NOS
Molecular Weight298.08 g/mol
Exact Mass296.91
IUPAC Name2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(N=C=S)cc1Br
InChIInChI=1S/C8H3BrF3NOS/c9-6-3-5(13-4-15)1-2-7(6)14-8(10,11)12/h1-3H
InChIKeyMFHVNZPLTIIYHM-UHFFFAOYSA-N
XLogP4.08
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.08
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene
CID 19852464
N'-[3-bromo-4-(trifluoromethoxy)phenyl]cyclopentanecarboximidamide
CID 107336768
N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide
CID 107336773
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene
CID 169352878
2-[3-bromo-4-(trifluoromethoxy)phenoxy]-5-methylaniline
CID 102713939
3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553
2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
CID 102714755
4-[3-bromo-4-(trifluoromethoxy)phenyl]pyridine;4-[4-(trifluoromethoxy)phenyl]pyridine
CID 158192598
1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene
CID 86652696
2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714206

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene (CID 107336580) is 2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene is FC(F)(F)Oc1ccc(N=C=S)cc1Br.
What is the InChIKey of 2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene?
The InChIKey is MFHVNZPLTIIYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3NOS/c9-6-3-5(13-4-15)1-2-7(6)14-8(10,11)12/h1-3H.
What are the key properties of 2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene?
2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene has a molecular weight of 298.08 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 107336580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).