methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate

C12H12ClFO2 — CID 116963906

IUPACmethyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(F)c(Cl)c2)CCC1
InChIInChI=1S/C12H12ClFO2/c1-16-11(15)12(5-2-6-12)8-3-4-10(14)9(13)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyPZIUPCQAWCYAOQ-UHFFFAOYSA-N
MW242.68 g/mol
LogP3.07
Rot. Bonds2

About methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate

methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate (PubChem CID 116963906) has the molecular formula C12H12ClFO2 and a molecular weight of 242.68 g/mol. Its IUPAC name is methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate
PubChem CID116963906
Molecular FormulaC12H12ClFO2
Molecular Weight242.68 g/mol
Exact Mass242.05
IUPAC Namemethyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(F)c(Cl)c2)CCC1
InChIInChI=1S/C12H12ClFO2/c1-16-11(15)12(5-2-6-12)8-3-4-10(14)9(13)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyPZIUPCQAWCYAOQ-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate 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

1-(p-Chlorophenyl)cyclobutanecarboxylic acid
CID 602761
1-(3-Chlorophenyl)cyclobutanecarboxylic acid
CID 644449
Methyl (2-chlorophenyl)acetate
CID 93683
Methyl 4-chlorophenylacetate
CID 104196
Ethyl (4-chlorophenyl)acetate
CID 84177
2-(3-Chlorophenyl)-3-methylbutanoic acid
CID 12873600
2-(4-Chlorophenyl)-2-methylpropionic acid
CID 80406
Ethyl 2-(3-chlorophenyl)acetate
CID 8063366
(2S)-2-(3-Chlorophenyl)propanoic acid
CID 11074079
Methyl 2-(3-chlorophenyl)acetate
CID 2733544
Methyl 2-(4-chlorophenyl)-3-methylbutyrate
CID 128588
2-(3-Chlorophenyl)propanoic acid
CID 13109535

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate (CID 116963906) is methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate is COC(=O)C1(c2ccc(F)c(Cl)c2)CCC1.
What is the InChIKey of methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate?
The InChIKey is PZIUPCQAWCYAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO2/c1-16-11(15)12(5-2-6-12)8-3-4-10(14)9(13)7-8/h3-4,7H,2,5-6H2,1H3.
What are the key properties of methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate?
methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate has a molecular weight of 242.68 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 116963906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).