4-bromo-2-fluoro-1-isothiocyanatobenzene

C7H3BrFNS — CID 2757003

IUPAC4-bromo-2-fluoro-1-isothiocyanatobenzene
SMILESFc1cc(Br)ccc1N=C=S
InChIInChI=1S/C7H3BrFNS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
InChIKeyPWOPDCSAVIMSPX-UHFFFAOYSA-N
MW232.08 g/mol
LogP3.32
Rot. Bonds1

About 4-bromo-2-fluoro-1-isothiocyanatobenzene

4-bromo-2-fluoro-1-isothiocyanatobenzene (PubChem CID 2757003) has the molecular formula C7H3BrFNS and a molecular weight of 232.08 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-isothiocyanatobenzene.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-isothiocyanatobenzene
PubChem CID2757003
Molecular FormulaC7H3BrFNS
Molecular Weight232.08 g/mol
Exact Mass230.92
IUPAC Name4-bromo-2-fluoro-1-isothiocyanatobenzene
SMILESFc1cc(Br)ccc1N=C=S
InChIInChI=1S/C7H3BrFNS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
InChIKeyPWOPDCSAVIMSPX-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

4-bromo-2-isothiocyanato-1-methylbenzene
CID 4565392
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene
CID 118873732
3-chloro-1,2-difluoro-4-isothiocyanatobenzene
CID 19890696
4-bromo-1,2-difluorobenzene;dihydrofluoride
CID 174492303
2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene
CID 18521121
(4-bromo-2-fluorophenyl)imino-ethyl-methyl-oxo-λ6-sulfane
CID 125450647
2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 23572261
1-chloro-4-fluoro-2-isothiocyanatobenzene
CID 2757582
1-(4-bromo-2-fluorophenyl)iminothiane 1-oxide
CID 176888565
2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene
CID 178054373

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-isothiocyanatobenzene?
The IUPAC name of 4-bromo-2-fluoro-1-isothiocyanatobenzene (CID 2757003) is 4-bromo-2-fluoro-1-isothiocyanatobenzene.
What is the SMILES notation for 4-bromo-2-fluoro-1-isothiocyanatobenzene?
The canonical SMILES for 4-bromo-2-fluoro-1-isothiocyanatobenzene is Fc1cc(Br)ccc1N=C=S.
What is the InChIKey of 4-bromo-2-fluoro-1-isothiocyanatobenzene?
The InChIKey is PWOPDCSAVIMSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrFNS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H.
What are the key properties of 4-bromo-2-fluoro-1-isothiocyanatobenzene?
4-bromo-2-fluoro-1-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 4-bromo-2-fluoro-1-isothiocyanatobenzene is sourced from PubChem (CID 2757003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).