4-cyano-3-fluoro-2-iodobenzoyl chloride

C8H2ClFINO — CID 171022102

IUPAC4-cyano-3-fluoro-2-iodobenzoyl chloride
SMILESN#Cc1ccc(C(=O)Cl)c(I)c1F
InChIInChI=1S/C8H2ClFINO/c9-8(13)5-2-1-4(3-12)6(10)7(5)11/h1-2H
InChIKeyWDDWBFIPQUOGEC-UHFFFAOYSA-N
MW309.47 g/mol
LogP2.68
Rot. Bonds1

About 4-cyano-3-fluoro-2-iodobenzoyl chloride

4-cyano-3-fluoro-2-iodobenzoyl chloride (PubChem CID 171022102) has the molecular formula C8H2ClFINO and a molecular weight of 309.47 g/mol. Its IUPAC name is 4-cyano-3-fluoro-2-iodobenzoyl chloride.

Molecular Properties

Compound Name4-cyano-3-fluoro-2-iodobenzoyl chloride
PubChem CID171022102
Molecular FormulaC8H2ClFINO
Molecular Weight309.47 g/mol
Exact Mass308.89
IUPAC Name4-cyano-3-fluoro-2-iodobenzoyl chloride
SMILESN#Cc1ccc(C(=O)Cl)c(I)c1F
InChIInChI=1S/C8H2ClFINO/c9-8(13)5-2-1-4(3-12)6(10)7(5)11/h1-2H
InChIKeyWDDWBFIPQUOGEC-UHFFFAOYSA-N
XLogP2.68
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile
CID 171021646
2-fluoro-4-hydroxy-3-iodobenzonitrile
CID 66988798
4-acetyl-3-chloro-2-fluorobenzonitrile
CID 171005373
4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
3-cyano-2-fluoro-6-methoxybenzoyl chloride
CID 171022041
3-cyano-2-iodo-5-methoxybenzoyl chloride
CID 171025594
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171017082
2-fluoro-3-iodo-4-methoxybenzonitrile
CID 131285926
4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 170996249
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
4-acetyl-2-amino-3-fluorobenzonitrile
CID 171010535

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-fluoro-2-iodobenzoyl chloride?
The IUPAC name of 4-cyano-3-fluoro-2-iodobenzoyl chloride (CID 171022102) is 4-cyano-3-fluoro-2-iodobenzoyl chloride.
What is the SMILES notation for 4-cyano-3-fluoro-2-iodobenzoyl chloride?
The canonical SMILES for 4-cyano-3-fluoro-2-iodobenzoyl chloride is N#Cc1ccc(C(=O)Cl)c(I)c1F.
What is the InChIKey of 4-cyano-3-fluoro-2-iodobenzoyl chloride?
The InChIKey is WDDWBFIPQUOGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClFINO/c9-8(13)5-2-1-4(3-12)6(10)7(5)11/h1-2H.
What are the key properties of 4-cyano-3-fluoro-2-iodobenzoyl chloride?
4-cyano-3-fluoro-2-iodobenzoyl chloride has a molecular weight of 309.47 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-fluoro-2-iodobenzoyl chloride is sourced from PubChem (CID 171022102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).