3-cyano-2-fluoro-6-methoxybenzoyl chloride

C9H5ClFNO2 — CID 171022041

IUPAC3-cyano-2-fluoro-6-methoxybenzoyl chloride
SMILESCOc1ccc(C#N)c(F)c1C(=O)Cl
InChIInChI=1S/C9H5ClFNO2/c1-14-6-3-2-5(4-12)8(11)7(6)9(10)13/h2-3H,1H3
InChIKeyFYAIGMIILHJAKX-UHFFFAOYSA-N
MW213.59 g/mol
LogP2.08
Rot. Bonds2

About 3-cyano-2-fluoro-6-methoxybenzoyl chloride

3-cyano-2-fluoro-6-methoxybenzoyl chloride (PubChem CID 171022041) has the molecular formula C9H5ClFNO2 and a molecular weight of 213.59 g/mol. Its IUPAC name is 3-cyano-2-fluoro-6-methoxybenzoyl chloride.

Molecular Properties

Compound Name3-cyano-2-fluoro-6-methoxybenzoyl chloride
PubChem CID171022041
Molecular FormulaC9H5ClFNO2
Molecular Weight213.59 g/mol
Exact Mass213.00
IUPAC Name3-cyano-2-fluoro-6-methoxybenzoyl chloride
SMILESCOc1ccc(C#N)c(F)c1C(=O)Cl
InChIInChI=1S/C9H5ClFNO2/c1-14-6-3-2-5(4-12)8(11)7(6)9(10)13/h2-3H,1H3
InChIKeyFYAIGMIILHJAKX-UHFFFAOYSA-N
XLogP2.08
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.59
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-cyano-3-methoxy-2-methylbenzoyl chloride
CID 171026837
3-cyano-6-methoxy-2-nitrobenzoyl chloride
CID 171027372
4-cyano-3-methoxybenzoyl chloride
CID 45081742
2-fluoro-3-iodo-4-methoxybenzonitrile
CID 131285926
2-fluoro-3-formyl-4-methoxybenzonitrile
CID 131267747
2-acetyl-3-chloro-4-methoxybenzonitrile
CID 171003277
5-cyano-4-fluoro-2-methoxybenzoyl chloride
CID 171021975
3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile
CID 154659665
3-cyano-6-methoxy-2-methylbenzamide
CID 171026852
methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate
CID 131374941
methyl 2-amino-3-cyano-6-methoxybenzoate
CID 178130883
2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
CID 171025544

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-fluoro-6-methoxybenzoyl chloride?
The IUPAC name of 3-cyano-2-fluoro-6-methoxybenzoyl chloride (CID 171022041) is 3-cyano-2-fluoro-6-methoxybenzoyl chloride.
What is the SMILES notation for 3-cyano-2-fluoro-6-methoxybenzoyl chloride?
The canonical SMILES for 3-cyano-2-fluoro-6-methoxybenzoyl chloride is COc1ccc(C#N)c(F)c1C(=O)Cl.
What is the InChIKey of 3-cyano-2-fluoro-6-methoxybenzoyl chloride?
The InChIKey is FYAIGMIILHJAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO2/c1-14-6-3-2-5(4-12)8(11)7(6)9(10)13/h2-3H,1H3.
What are the key properties of 3-cyano-2-fluoro-6-methoxybenzoyl chloride?
3-cyano-2-fluoro-6-methoxybenzoyl chloride has a molecular weight of 213.59 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-fluoro-6-methoxybenzoyl chloride is sourced from PubChem (CID 171022041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).