3-chloro-1-fluoro-4-iodo-2-isocyanobenzene

C7H2ClFIN — CID 123392230

IUPAC3-chloro-1-fluoro-4-iodo-2-isocyanobenzene
SMILES[C-]#[N+]c1c(F)ccc(I)c1Cl
InChIInChI=1S/C7H2ClFIN/c1-11-7-4(9)2-3-5(10)6(7)8/h2-3H
InChIKeyQXXUBNUVGMSTQW-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.63
Rot. Bonds

About 3-chloro-1-fluoro-4-iodo-2-isocyanobenzene

3-chloro-1-fluoro-4-iodo-2-isocyanobenzene (PubChem CID 123392230) has the molecular formula C7H2ClFIN and a molecular weight of 281.45 g/mol. Its IUPAC name is 3-chloro-1-fluoro-4-iodo-2-isocyanobenzene.

Molecular Properties

Compound Name3-chloro-1-fluoro-4-iodo-2-isocyanobenzene
PubChem CID123392230
Molecular FormulaC7H2ClFIN
Molecular Weight281.45 g/mol
Exact Mass280.89
IUPAC Name3-chloro-1-fluoro-4-iodo-2-isocyanobenzene
SMILES[C-]#[N+]c1c(F)ccc(I)c1Cl
InChIInChI=1S/C7H2ClFIN/c1-11-7-4(9)2-3-5(10)6(7)8/h2-3H
InChIKeyQXXUBNUVGMSTQW-UHFFFAOYSA-N
XLogP3.63
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.63
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_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 2734083
CID 2734083
CID 2734205
CID 2734205
CID 2758167
CID 2758167
CID 2773650
CID 2773650
CID 2757800
CID 2757800
CID 13218925
CID 13218925
CID 88884
CID 88884
CID 9877646
CID 9877646
CID 2757580
CID 2757580
CID 4269003
CID 4269003
CID 26599140
CID 26599140
CID 53255483
CID 53255483

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-fluoro-4-iodo-2-isocyanobenzene?
The IUPAC name of 3-chloro-1-fluoro-4-iodo-2-isocyanobenzene (CID 123392230) is 3-chloro-1-fluoro-4-iodo-2-isocyanobenzene.
What is the SMILES notation for 3-chloro-1-fluoro-4-iodo-2-isocyanobenzene?
The canonical SMILES for 3-chloro-1-fluoro-4-iodo-2-isocyanobenzene is [C-]#[N+]c1c(F)ccc(I)c1Cl.
What is the InChIKey of 3-chloro-1-fluoro-4-iodo-2-isocyanobenzene?
The InChIKey is QXXUBNUVGMSTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClFIN/c1-11-7-4(9)2-3-5(10)6(7)8/h2-3H.
What are the key properties of 3-chloro-1-fluoro-4-iodo-2-isocyanobenzene?
3-chloro-1-fluoro-4-iodo-2-isocyanobenzene has a molecular weight of 281.45 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-fluoro-4-iodo-2-isocyanobenzene is sourced from PubChem (CID 123392230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).