3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide

C12H12ClF3N2O2 — CID 57004286

IUPAC3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide
SMILESNC(=O)N1CC(COc2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C12H12ClF3N2O2/c13-9-2-1-8(12(14,15)16)3-10(9)20-6-7-4-18(5-7)11(17)19/h1-3,7H,4-6H2,(H2,17,19)
InChIKeyMSNRYMCKYJBDGL-UHFFFAOYSA-N
MW308.69 g/mol
LogP2.75
Rot. Bonds3

About 3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide

3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide (PubChem CID 57004286) has the molecular formula C12H12ClF3N2O2 and a molecular weight of 308.69 g/mol. Its IUPAC name is 3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide
PubChem CID57004286
Molecular FormulaC12H12ClF3N2O2
Molecular Weight308.69 g/mol
Exact Mass308.05
IUPAC Name3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide
SMILESNC(=O)N1CC(COc2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C12H12ClF3N2O2/c13-9-2-1-8(12(14,15)16)3-10(9)20-6-7-4-18(5-7)11(17)19/h1-3,7H,4-6H2,(H2,17,19)
InChIKeyMSNRYMCKYJBDGL-UHFFFAOYSA-N
XLogP2.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide?
The IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide (CID 57004286) is 3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide?
The canonical SMILES for 3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide is NC(=O)N1CC(COc2cc(C(F)(F)F)ccc2Cl)C1.
What is the InChIKey of 3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide?
The InChIKey is MSNRYMCKYJBDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2/c13-9-2-1-8(12(14,15)16)3-10(9)20-6-7-4-18(5-7)11(17)19/h1-3,7H,4-6H2,(H2,17,19).
What are the key properties of 3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide?
3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide has a molecular weight of 308.69 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxamide is sourced from PubChem (CID 57004286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).