2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid

C18H15F3N2O3 — CID 118723222

IUPAC2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)N1CC(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H15F3N2O3/c19-18(20,21)14-7-3-1-5-12(14)11-9-23(10-11)17(26)22-15-8-4-2-6-13(15)16(24)25/h1-8,11H,9-10H2,(H,22,26)(H,24,25)
InChIKeyXGUPFQPFPDZCCL-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.03
Rot. Bonds3

About 2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid

2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid (PubChem CID 118723222) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid
PubChem CID118723222
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)N1CC(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H15F3N2O3/c19-18(20,21)14-7-3-1-5-12(14)11-9-23(10-11)17(26)22-15-8-4-2-6-13(15)16(24)25/h1-8,11H,9-10H2,(H,22,26)(H,24,25)
InChIKeyXGUPFQPFPDZCCL-UHFFFAOYSA-N
XLogP4.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid (CID 118723222) is 2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)N1CC(c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid?
The InChIKey is XGUPFQPFPDZCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c19-18(20,21)14-7-3-1-5-12(14)11-9-23(10-11)17(26)22-15-8-4-2-6-13(15)16(24)25/h1-8,11H,9-10H2,(H,22,26)(H,24,25).
What are the key properties of 2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid?
2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid has a molecular weight of 364.32 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(trifluoromethyl)phenyl]azetidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118723222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).