1,2-dichloro-3-fluoro-4-isocyanobenzene

C7H2Cl2FN — CID 140871527

IUPAC1,2-dichloro-3-fluoro-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C7H2Cl2FN/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3H
InChIKeyRDBFAMUQMXYYCD-UHFFFAOYSA-N
MW190.00 g/mol
LogP3.68
Rot. Bonds

About 1,2-dichloro-3-fluoro-4-isocyanobenzene

1,2-dichloro-3-fluoro-4-isocyanobenzene (PubChem CID 140871527) has the molecular formula C7H2Cl2FN and a molecular weight of 190.00 g/mol. Its IUPAC name is 1,2-dichloro-3-fluoro-4-isocyanobenzene.

Molecular Properties

Compound Name1,2-dichloro-3-fluoro-4-isocyanobenzene
PubChem CID140871527
Molecular FormulaC7H2Cl2FN
Molecular Weight190.00 g/mol
Exact Mass188.95
IUPAC Name1,2-dichloro-3-fluoro-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C7H2Cl2FN/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3H
InChIKeyRDBFAMUQMXYYCD-UHFFFAOYSA-N
XLogP3.68
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.00
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-fluoro-3-isocyanobenzene
CID 2769522
1-bromo-4-chloro-2-fluoro-3-isocyanobenzene
CID 171405461
3-fluoro-1-isocyano-2,4-dimethylbenzene
CID 123462795
CID 159582084
CID 159582084
3,4-dichloro-2-fluoro-N-methylaniline
CID 66609127
1-chloro-2-isocyano-4-methylbenzene
CID 58134369
1,2-dichloro-4-ethenyl-3-fluorobenzene
CID 126581088
N-(2-fluoro-4-isocyano-3-methylphenyl)acetamide
CID 88856199
(1Z)-3,4-dichloro-2-fluoro-N-hydroxybenzenecarboximidoyl chloride
CID 126566494
3,4-dichloro-2-fluoro-N-methoxybenzamide
CID 164894951
1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene
CID 177118110
benzene;ruthenium;1,2,3,4-tetrachlorobenzene
CID 173000636

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-fluoro-4-isocyanobenzene?
The IUPAC name of 1,2-dichloro-3-fluoro-4-isocyanobenzene (CID 140871527) is 1,2-dichloro-3-fluoro-4-isocyanobenzene.
What is the SMILES notation for 1,2-dichloro-3-fluoro-4-isocyanobenzene?
The canonical SMILES for 1,2-dichloro-3-fluoro-4-isocyanobenzene is [C-]#[N+]c1ccc(Cl)c(Cl)c1F.
What is the InChIKey of 1,2-dichloro-3-fluoro-4-isocyanobenzene?
The InChIKey is RDBFAMUQMXYYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl2FN/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3H.
What are the key properties of 1,2-dichloro-3-fluoro-4-isocyanobenzene?
1,2-dichloro-3-fluoro-4-isocyanobenzene has a molecular weight of 190.00 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-fluoro-4-isocyanobenzene is sourced from PubChem (CID 140871527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).