1-bromo-2-fluoro-3-isothiocyanatobenzene

C7H3BrFNS — CID 83402408

IUPAC1-bromo-2-fluoro-3-isothiocyanatobenzene
SMILESFc1c(Br)cccc1N=C=S
InChIInChI=1S/C7H3BrFNS/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H
InChIKeyASLKYOSUQGDVCM-UHFFFAOYSA-N
MW232.08 g/mol
LogP3.32
Rot. Bonds1

About 1-bromo-2-fluoro-3-isothiocyanatobenzene

1-bromo-2-fluoro-3-isothiocyanatobenzene (PubChem CID 83402408) has the molecular formula C7H3BrFNS and a molecular weight of 232.08 g/mol. Its IUPAC name is 1-bromo-2-fluoro-3-isothiocyanatobenzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-3-isothiocyanatobenzene
PubChem CID83402408
Molecular FormulaC7H3BrFNS
Molecular Weight232.08 g/mol
Exact Mass230.92
IUPAC Name1-bromo-2-fluoro-3-isothiocyanatobenzene
SMILESFc1c(Br)cccc1N=C=S
InChIInChI=1S/C7H3BrFNS/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H
InChIKeyASLKYOSUQGDVCM-UHFFFAOYSA-N
XLogP3.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 53.32
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

3-bromo-2-fluorobenzoyl isothiocyanate
CID 107957059
N-(3-bromo-2-fluorophenyl)-1-phenylmethanimine
CID 169130471
1,3-difluoro-2-isothiocyanatobenzene
CID 4031601
1-((18F)fluoromethyl)-2-isothiocyanatobenzene
CID 15332122
2-isothiocyanato-6-nitrosoaniline
CID 89299474
7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene
CID 90428612
2-(3-bromo-2-fluorophenyl)acetic acid
CID 26985260
4-isothiocyanato-1,3-benzodioxole
CID 22014381
1-bromo-3-(3-chlorobutan-2-yl)-2-fluorobenzene
CID 106646503
2-bromo-1,3-difluoro-5-isothiocyanatobenzene
CID 26599116
1,2-dibromo-4-isothiocyanatobenzene
CID 26599102
(3-bromo-2-fluorophenyl)-methylphosphane
CID 139440550

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-3-isothiocyanatobenzene?
The IUPAC name of 1-bromo-2-fluoro-3-isothiocyanatobenzene (CID 83402408) is 1-bromo-2-fluoro-3-isothiocyanatobenzene.
What is the SMILES notation for 1-bromo-2-fluoro-3-isothiocyanatobenzene?
The canonical SMILES for 1-bromo-2-fluoro-3-isothiocyanatobenzene is Fc1c(Br)cccc1N=C=S.
What is the InChIKey of 1-bromo-2-fluoro-3-isothiocyanatobenzene?
The InChIKey is ASLKYOSUQGDVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrFNS/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H.
What are the key properties of 1-bromo-2-fluoro-3-isothiocyanatobenzene?
1-bromo-2-fluoro-3-isothiocyanatobenzene has a molecular weight of 232.08 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-3-isothiocyanatobenzene is sourced from PubChem (CID 83402408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).