1-chloro-2-fluoro-3-isocyanobenzene

C7H3ClFN — CID 2769522

IUPAC1-chloro-2-fluoro-3-isocyanobenzene
SMILES[C-]#[N+]c1cccc(Cl)c1F
InChIInChI=1S/C7H3ClFN/c1-10-6-4-2-3-5(8)7(6)9/h2-4H
InChIKeyCESOLZCXGDTJAH-UHFFFAOYSA-N
MW155.56 g/mol
LogP3.03
Rot. Bonds

About 1-chloro-2-fluoro-3-isocyanobenzene

1-chloro-2-fluoro-3-isocyanobenzene (PubChem CID 2769522) has the molecular formula C7H3ClFN and a molecular weight of 155.56 g/mol. Its IUPAC name is 1-chloro-2-fluoro-3-isocyanobenzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-3-isocyanobenzene
PubChem CID2769522
Molecular FormulaC7H3ClFN
Molecular Weight155.56 g/mol
Exact Mass154.99
IUPAC Name1-chloro-2-fluoro-3-isocyanobenzene
SMILES[C-]#[N+]c1cccc(Cl)c1F
InChIInChI=1S/C7H3ClFN/c1-10-6-4-2-3-5(8)7(6)9/h2-4H
InChIKeyCESOLZCXGDTJAH-UHFFFAOYSA-N
XLogP3.03
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.56
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 159582084
CID 159582084
1,2-dichloro-3-fluoro-4-isocyanobenzene
CID 140871527
1,3-dichloro-2-fluorobenzene;molecular nitrogen;hydrofluoride
CID 174739801
1-chloro-2,3-difluorobenzene
CID 157449386
1-tert-butyl-2-chloro-3-isocyanobenzene
CID 166568502
1-[bromo(difluoro)methyl]-3-chloro-2-fluorobenzene
CID 175127177
(3-chloro-2-fluorophenyl)azanium
CID 144971362
1-chloro-3-(3-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 141078897
1-chloro-2-fluoro-3-(trichloromethoxy)benzene
CID 71669471
3-chloro-2-fluoro-N,N-dimethylaniline
CID 138495185
1-chloro-2-fluoro-3-methylbenzene;diiodozinc
CID 174784139
2-(3-chloro-2-fluorophenyl)-1H-pyrrole
CID 137332738

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-3-isocyanobenzene?
The IUPAC name of 1-chloro-2-fluoro-3-isocyanobenzene (CID 2769522) is 1-chloro-2-fluoro-3-isocyanobenzene.
What is the SMILES notation for 1-chloro-2-fluoro-3-isocyanobenzene?
The canonical SMILES for 1-chloro-2-fluoro-3-isocyanobenzene is [C-]#[N+]c1cccc(Cl)c1F.
What is the InChIKey of 1-chloro-2-fluoro-3-isocyanobenzene?
The InChIKey is CESOLZCXGDTJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClFN/c1-10-6-4-2-3-5(8)7(6)9/h2-4H.
What are the key properties of 1-chloro-2-fluoro-3-isocyanobenzene?
1-chloro-2-fluoro-3-isocyanobenzene has a molecular weight of 155.56 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-3-isocyanobenzene is sourced from PubChem (CID 2769522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).