methyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate

C12H13ClFNO2 — CID 112581401

IUPACmethyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFNO2/c1-17-12(16)11-4-5-15(11)7-8-2-3-10(14)9(13)6-8/h2-3,6,11H,4-5,7H2,1H3
InChIKeyXWUUXXJJNWYMNX-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.23
Rot. Bonds3

About methyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate

methyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate (PubChem CID 112581401) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is methyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate
PubChem CID112581401
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Namemethyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFNO2/c1-17-12(16)11-4-5-15(11)7-8-2-3-10(14)9(13)6-8/h2-3,6,11H,4-5,7H2,1H3
InChIKeyXWUUXXJJNWYMNX-UHFFFAOYSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate?
The IUPAC name of methyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate (CID 112581401) is methyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate?
The canonical SMILES for methyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate is COC(=O)C1CCN1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate?
The InChIKey is XWUUXXJJNWYMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-17-12(16)11-4-5-15(11)7-8-2-3-10(14)9(13)6-8/h2-3,6,11H,4-5,7H2,1H3.
What are the key properties of methyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate?
methyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate has a molecular weight of 257.69 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-chloro-4-fluorophenyl)methyl]azetidine-2-carboxylate is sourced from PubChem (CID 112581401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).