5-cyano-4-fluoro-2-methoxybenzoyl chloride

C9H5ClFNO2 — CID 171021975

IUPAC5-cyano-4-fluoro-2-methoxybenzoyl chloride
SMILESCOc1cc(F)c(C#N)cc1C(=O)Cl
InChIInChI=1S/C9H5ClFNO2/c1-14-8-3-7(11)5(4-12)2-6(8)9(10)13/h2-3H,1H3
InChIKeyZPNPWXIPRNQYCS-UHFFFAOYSA-N
MW213.59 g/mol
LogP2.08
Rot. Bonds2

About 5-cyano-4-fluoro-2-methoxybenzoyl chloride

5-cyano-4-fluoro-2-methoxybenzoyl chloride (PubChem CID 171021975) has the molecular formula C9H5ClFNO2 and a molecular weight of 213.59 g/mol. Its IUPAC name is 5-cyano-4-fluoro-2-methoxybenzoyl chloride.

Molecular Properties

Compound Name5-cyano-4-fluoro-2-methoxybenzoyl chloride
PubChem CID171021975
Molecular FormulaC9H5ClFNO2
Molecular Weight213.59 g/mol
Exact Mass213.00
IUPAC Name5-cyano-4-fluoro-2-methoxybenzoyl chloride
SMILESCOc1cc(F)c(C#N)cc1C(=O)Cl
InChIInChI=1S/C9H5ClFNO2/c1-14-8-3-7(11)5(4-12)2-6(8)9(10)13/h2-3H,1H3
InChIKeyZPNPWXIPRNQYCS-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

4-cyano-5-fluoro-2-methoxybenzoic acid
CID 131092344
4-cyano-2-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171026906
2-cyano-5-methoxy-4-methylbenzoyl chloride
CID 171027033
2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171026922
5-cyano-4-fluoro-2-methoxy-N-piperidin-4-ylbenzamide;hydrochloride
CID 90190051
2-fluoro-4-methoxy-5-(methoxymethyl)benzonitrile
CID 117284978
3-cyano-2-fluoro-6-methoxybenzoyl chloride
CID 171022041
5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile
CID 159510028
4-cyano-3-methoxybenzoyl chloride
CID 45081742
methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate
CID 19701630
2-cyano-5-methoxy-4-nitrobenzoyl chloride
CID 171027143
5-chloro-2,4-dimethoxybenzoyl chloride
CID 18687442

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-fluoro-2-methoxybenzoyl chloride?
The IUPAC name of 5-cyano-4-fluoro-2-methoxybenzoyl chloride (CID 171021975) is 5-cyano-4-fluoro-2-methoxybenzoyl chloride.
What is the SMILES notation for 5-cyano-4-fluoro-2-methoxybenzoyl chloride?
The canonical SMILES for 5-cyano-4-fluoro-2-methoxybenzoyl chloride is COc1cc(F)c(C#N)cc1C(=O)Cl.
What is the InChIKey of 5-cyano-4-fluoro-2-methoxybenzoyl chloride?
The InChIKey is ZPNPWXIPRNQYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO2/c1-14-8-3-7(11)5(4-12)2-6(8)9(10)13/h2-3H,1H3.
What are the key properties of 5-cyano-4-fluoro-2-methoxybenzoyl chloride?
5-cyano-4-fluoro-2-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 5-cyano-4-fluoro-2-methoxybenzoyl chloride is sourced from PubChem (CID 171021975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).