2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

C17H12F3NO3 — CID 54586481

IUPAC2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C17H12F3NO3/c1-10-2-3-11(8-21)6-13(10)14-7-12(17(18,19)20)4-5-15(14)24-9-16(22)23/h2-7H,9H2,1H3,(H,22,23)
InChIKeyITXSYJKPQOUJKF-UHFFFAOYSA-N
MW335.28 g/mol
LogP4.02
Rot. Bonds4

About 2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 54586481) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is 2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID54586481
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Name2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C17H12F3NO3/c1-10-2-3-11(8-21)6-13(10)14-7-12(17(18,19)20)4-5-15(14)24-9-16(22)23/h2-7H,9H2,1H3,(H,22,23)
InChIKeyITXSYJKPQOUJKF-UHFFFAOYSA-N
XLogP4.02
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 54586481) is 2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is Cc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is ITXSYJKPQOUJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3/c1-10-2-3-11(8-21)6-13(10)14-7-12(17(18,19)20)4-5-15(14)24-9-16(22)23/h2-7H,9H2,1H3,(H,22,23).
What are the key properties of 2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 335.28 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-cyano-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 54586481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).