1-bromo-4-fluoro-2-isocyanatobenzene

C7H3BrFNO — CID 24706005

IUPAC1-bromo-4-fluoro-2-isocyanatobenzene
SMILESO=C=Nc1cc(F)ccc1Br
InChIInChI=1S/C7H3BrFNO/c8-6-2-1-5(9)3-7(6)10-4-11/h1-3H
InChIKeyAWCNLWWTRCCGAB-UHFFFAOYSA-N
MW216.01 g/mol
LogP2.56
Rot. Bonds1

About 1-bromo-4-fluoro-2-isocyanatobenzene

1-bromo-4-fluoro-2-isocyanatobenzene (PubChem CID 24706005) has the molecular formula C7H3BrFNO and a molecular weight of 216.01 g/mol. Its IUPAC name is 1-bromo-4-fluoro-2-isocyanatobenzene.

Molecular Properties

Compound Name1-bromo-4-fluoro-2-isocyanatobenzene
PubChem CID24706005
Molecular FormulaC7H3BrFNO
Molecular Weight216.01 g/mol
Exact Mass214.94
IUPAC Name1-bromo-4-fluoro-2-isocyanatobenzene
SMILESO=C=Nc1cc(F)ccc1Br
InChIInChI=1S/C7H3BrFNO/c8-6-2-1-5(9)3-7(6)10-4-11/h1-3H
InChIKeyAWCNLWWTRCCGAB-UHFFFAOYSA-N
XLogP2.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.01
LogP ≤ 52.56
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

1-(chloromethyl)-4-fluoro-2-isocyanatobenzene
CID 3017728
(4-fluoro-2-isocyanatophenyl)methanamine
CID 172855842
N-(4-fluoro-2-isocyanatophenyl)methanesulfonamide
CID 169352536
1-bromo-3,5-difluoro-2-isocyanatobenzene
CID 2733364
5-fluoro-2-isocyanato-1-benzothiophene
CID 83818252
(5-fluoro-2-isocyanatophenyl)-phenylmethanone
CID 169352277
6-fluoro-4-isocyanato-2-methylquinoline
CID 83916184
4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene
CID 169354128
4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene
CID 169354889
2-bromo-1-fluoro-4-isocyanato-3-methylbenzene
CID 169355399
5-bromo-8-isocyanatoquinoxaline
CID 169352056
1-bromo-2,5-dichloro-3-isocyanatobenzene
CID 169354684

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluoro-2-isocyanatobenzene?
The IUPAC name of 1-bromo-4-fluoro-2-isocyanatobenzene (CID 24706005) is 1-bromo-4-fluoro-2-isocyanatobenzene.
What is the SMILES notation for 1-bromo-4-fluoro-2-isocyanatobenzene?
The canonical SMILES for 1-bromo-4-fluoro-2-isocyanatobenzene is O=C=Nc1cc(F)ccc1Br.
What is the InChIKey of 1-bromo-4-fluoro-2-isocyanatobenzene?
The InChIKey is AWCNLWWTRCCGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrFNO/c8-6-2-1-5(9)3-7(6)10-4-11/h1-3H.
What are the key properties of 1-bromo-4-fluoro-2-isocyanatobenzene?
1-bromo-4-fluoro-2-isocyanatobenzene has a molecular weight of 216.01 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluoro-2-isocyanatobenzene is sourced from PubChem (CID 24706005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).