3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride

C11H8Cl2F3NO2 — CID 15042205

IUPAC3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride
SMILESO=C(Cl)N1CC(Oc2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C11H8Cl2F3NO2/c12-8-3-6(11(14,15)16)1-2-9(8)19-7-4-17(5-7)10(13)18/h1-3,7H,4-5H2
InChIKeyWCQLUJNSQYAJCJ-UHFFFAOYSA-N
MW314.09 g/mol
LogP3.78
Rot. Bonds2

About 3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride

3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride (PubChem CID 15042205) has the molecular formula C11H8Cl2F3NO2 and a molecular weight of 314.09 g/mol. Its IUPAC name is 3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride.

Molecular Properties

Compound Name3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride
PubChem CID15042205
Molecular FormulaC11H8Cl2F3NO2
Molecular Weight314.09 g/mol
Exact Mass312.99
IUPAC Name3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride
SMILESO=C(Cl)N1CC(Oc2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C11H8Cl2F3NO2/c12-8-3-6(11(14,15)16)1-2-9(8)19-7-4-17(5-7)10(13)18/h1-3,7H,4-5H2
InChIKeyWCQLUJNSQYAJCJ-UHFFFAOYSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.09
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride?
The IUPAC name of 3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride (CID 15042205) is 3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride.
What is the SMILES notation for 3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride?
The canonical SMILES for 3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride is O=C(Cl)N1CC(Oc2ccc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride?
The InChIKey is WCQLUJNSQYAJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F3NO2/c12-8-3-6(11(14,15)16)1-2-9(8)19-7-4-17(5-7)10(13)18/h1-3,7H,4-5H2.
What are the key properties of 3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride?
3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride has a molecular weight of 314.09 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl chloride is sourced from PubChem (CID 15042205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).