2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid

C10H9F3N2O3 — CID 54061740

IUPAC2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid
SMILESCOc1cc(N2NC2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C10H9F3N2O3/c1-18-7-4-5(2-3-6(7)8(16)17)15-9(14-15)10(11,12)13/h2-4,9,14H,1H3,(H,16,17)
InChIKeyMAEXWHPGAFPZDJ-UHFFFAOYSA-N
MW262.19 g/mol
LogP1.61
Rot. Bonds3

About 2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid

2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid (PubChem CID 54061740) has the molecular formula C10H9F3N2O3 and a molecular weight of 262.19 g/mol. Its IUPAC name is 2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid
PubChem CID54061740
Molecular FormulaC10H9F3N2O3
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Name2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid
SMILESCOc1cc(N2NC2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C10H9F3N2O3/c1-18-7-4-5(2-3-6(7)8(16)17)15-9(14-15)10(11,12)13/h2-4,9,14H,1H3,(H,16,17)
InChIKeyMAEXWHPGAFPZDJ-UHFFFAOYSA-N
XLogP1.61
TPSA71.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid?
The IUPAC name of 2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid (CID 54061740) is 2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid is COc1cc(N2NC2C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid?
The InChIKey is MAEXWHPGAFPZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c1-18-7-4-5(2-3-6(7)8(16)17)15-9(14-15)10(11,12)13/h2-4,9,14H,1H3,(H,16,17).
What are the key properties of 2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid?
2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid has a molecular weight of 262.19 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[3-(trifluoromethyl)diaziridin-1-yl]benzoic acid is sourced from PubChem (CID 54061740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).