3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid

C11H9F3N2O2 — CID 23658810

IUPAC3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)10(15-16-10)8-4-1-7(2-5-8)3-6-9(17)18/h1-2,4-5H,3,6H2,(H,17,18)
InChIKeyJGDZOJLVEAQZEN-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.88
Rot. Bonds4

About 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid

3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid (PubChem CID 23658810) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid
PubChem CID23658810
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)10(15-16-10)8-4-1-7(2-5-8)3-6-9(17)18/h1-2,4-5H,3,6H2,(H,17,18)
InChIKeyJGDZOJLVEAQZEN-UHFFFAOYSA-N
XLogP2.88
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid (CID 23658810) is 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid?
The InChIKey is JGDZOJLVEAQZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c12-11(13,14)10(15-16-10)8-4-1-7(2-5-8)3-6-9(17)18/h1-2,4-5H,3,6H2,(H,17,18).
What are the key properties of 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid?
3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid has a molecular weight of 258.20 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 23658810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).