3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid

C17H12F3NO3 — CID 155153934

IUPAC3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCc1cc(C(F)(F)F)ccc1OCc1cc(C#N)cc(C(=O)O)c1
InChIInChI=1S/C17H12F3NO3/c1-10-4-14(17(18,19)20)2-3-15(10)24-9-12-5-11(8-21)6-13(7-12)16(22)23/h2-7H,9H2,1H3,(H,22,23)
InChIKeyAOLFGAICWOURJE-UHFFFAOYSA-N
MW335.28 g/mol
LogP4.16
Rot. Bonds4

About 3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid

3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 155153934) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is 3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID155153934
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Name3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCc1cc(C(F)(F)F)ccc1OCc1cc(C#N)cc(C(=O)O)c1
InChIInChI=1S/C17H12F3NO3/c1-10-4-14(17(18,19)20)2-3-15(10)24-9-12-5-11(8-21)6-13(7-12)16(22)23/h2-7H,9H2,1H3,(H,22,23)
InChIKeyAOLFGAICWOURJE-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 155153934) is 3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid is Cc1cc(C(F)(F)F)ccc1OCc1cc(C#N)cc(C(=O)O)c1.
What is the InChIKey of 3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is AOLFGAICWOURJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3/c1-10-4-14(17(18,19)20)2-3-15(10)24-9-12-5-11(8-21)6-13(7-12)16(22)23/h2-7H,9H2,1H3,(H,22,23).
What are the key properties of 3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 335.28 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 155153934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).