3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide

C11H12ClFN2O2 — CID 57312298

IUPAC3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide
SMILESNC(=O)N1CC(COc2ccc(F)cc2Cl)C1
InChIInChI=1S/C11H12ClFN2O2/c12-9-3-8(13)1-2-10(9)17-6-7-4-15(5-7)11(14)16/h1-3,7H,4-6H2,(H2,14,16)
InChIKeyRLFSKJZDNNSLDS-UHFFFAOYSA-N
MW258.68 g/mol
LogP1.87
Rot. Bonds3

About 3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide

3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide (PubChem CID 57312298) has the molecular formula C11H12ClFN2O2 and a molecular weight of 258.68 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide
PubChem CID57312298
Molecular FormulaC11H12ClFN2O2
Molecular Weight258.68 g/mol
Exact Mass258.06
IUPAC Name3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide
SMILESNC(=O)N1CC(COc2ccc(F)cc2Cl)C1
InChIInChI=1S/C11H12ClFN2O2/c12-9-3-8(13)1-2-10(9)17-6-7-4-15(5-7)11(14)16/h1-3,7H,4-6H2,(H2,14,16)
InChIKeyRLFSKJZDNNSLDS-UHFFFAOYSA-N
XLogP1.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide?
The IUPAC name of 3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide (CID 57312298) is 3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide?
The canonical SMILES for 3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide is NC(=O)N1CC(COc2ccc(F)cc2Cl)C1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide?
The InChIKey is RLFSKJZDNNSLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O2/c12-9-3-8(13)1-2-10(9)17-6-7-4-15(5-7)11(14)16/h1-3,7H,4-6H2,(H2,14,16).
What are the key properties of 3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide?
3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide has a molecular weight of 258.68 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenoxy)methyl]azetidine-1-carboxamide is sourced from PubChem (CID 57312298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).