2,6-dimethylbenzoyl fluoride

C9H9FO — CID 23235034

IUPAC2,6-dimethylbenzoyl fluoride
SMILESCc1cccc(C)c1C(=O)F
InChIInChI=1S/C9H9FO/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3
InChIKeyAZPMSGXDISJDTE-UHFFFAOYSA-N
MW152.17 g/mol
LogP2.41
Rot. Bonds1

About 2,6-dimethylbenzoyl fluoride

2,6-dimethylbenzoyl fluoride (PubChem CID 23235034) has the molecular formula C9H9FO and a molecular weight of 152.17 g/mol. Its IUPAC name is 2,6-dimethylbenzoyl fluoride.

Molecular Properties

Compound Name2,6-dimethylbenzoyl fluoride
PubChem CID23235034
Molecular FormulaC9H9FO
Molecular Weight152.17 g/mol
Exact Mass152.06
IUPAC Name2,6-dimethylbenzoyl fluoride
SMILESCc1cccc(C)c1C(=O)F
InChIInChI=1S/C9H9FO/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3
InChIKeyAZPMSGXDISJDTE-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,6-dimethylbenzoyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dimethylbenzoyl iodide
CID 87941795
2,6-dimethylbenzenecarbothioic S-acid
CID 91881639
carbanide;1-(2,6-dimethylphenyl)ethanone;yttrium
CID 159397931
2-fluoro-6-methylbenzoic acid
CID 13478132
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
ethyl 2,6-dimethylbenzoate
CID 520807
1-(2-fluoro-6-methylphenyl)prop-2-yn-1-one
CID 166111651
2-acetyl-3-methylbenzoic acid
CID 23423450
CID 70014251
CID 70014251
(2-chloro-6-methylphenyl)-phosphanylmethanone
CID 159149491
2-iodo-6-methylbenzenecarbothioic S-acid
CID 91881633
[(2,6-dimethylbenzoyl)-ethylphosphanyl]-(2,6-dimethylphenyl)methanone
CID 134261084

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylbenzoyl fluoride?
The IUPAC name of 2,6-dimethylbenzoyl fluoride (CID 23235034) is 2,6-dimethylbenzoyl fluoride.
What is the SMILES notation for 2,6-dimethylbenzoyl fluoride?
The canonical SMILES for 2,6-dimethylbenzoyl fluoride is Cc1cccc(C)c1C(=O)F.
What is the InChIKey of 2,6-dimethylbenzoyl fluoride?
The InChIKey is AZPMSGXDISJDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3.
What are the key properties of 2,6-dimethylbenzoyl fluoride?
2,6-dimethylbenzoyl fluoride has a molecular weight of 152.17 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylbenzoyl fluoride is sourced from PubChem (CID 23235034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).