3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride

C11H12ClFO2 — CID 82041206

IUPAC3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride
SMILESCC(C)(COc1ccc(F)cc1)C(=O)Cl
InChIInChI=1S/C11H12ClFO2/c1-11(2,10(12)14)7-15-9-5-3-8(13)4-6-9/h3-6H,7H2,1-2H3
InChIKeyPXZDHJKAFUZPDV-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.00
Rot. Bonds4

About 3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride

3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride (PubChem CID 82041206) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride.

Molecular Properties

Compound Name3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride
PubChem CID82041206
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Name3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride
SMILESCC(C)(COc1ccc(F)cc1)C(=O)Cl
InChIInChI=1S/C11H12ClFO2/c1-11(2,10(12)14)7-15-9-5-3-8(13)4-6-9/h3-6H,7H2,1-2H3
InChIKeyPXZDHJKAFUZPDV-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride 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

2,2-dimethyl-3-phenoxypropanoyl chloride
CID 82040727
propan-2-yl 3-(4-fluorophenoxy)-2,2-dimethylpropanoate
CID 146593720
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
CID 146594283
3-[3-(4-fluorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
CID 81367166
5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one
CID 13322877
3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
CID 79622093
4-(2,2-dimethylpropoxy)benzenecarboperoxoic acid
CID 87112604
3-(3-fluorophenoxy)-2,2-dimethylpropanehydrazide
CID 79626955
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
methyl 2-(4-fluorophenoxy)acetate
CID 580550
2,2-dimethyl-3-phenoxypropanehydrazide
CID 79626313
3-(3-chloro-4-fluorophenoxy)-2,2-dimethylpropanehydrazide
CID 79627308

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride?
The IUPAC name of 3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride (CID 82041206) is 3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride.
What is the SMILES notation for 3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride?
The canonical SMILES for 3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride is CC(C)(COc1ccc(F)cc1)C(=O)Cl.
What is the InChIKey of 3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride?
The InChIKey is PXZDHJKAFUZPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-11(2,10(12)14)7-15-9-5-3-8(13)4-6-9/h3-6H,7H2,1-2H3.
What are the key properties of 3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride?
3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride has a molecular weight of 230.67 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride is sourced from PubChem (CID 82041206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).