2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid

C16H10F3NO3 — CID 54587655

IUPAC2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESN#Cc1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)12-4-5-14(23-9-15(21)22)13(7-12)11-3-1-2-10(6-11)8-20/h1-7H,9H2,(H,21,22)
InChIKeyYQPVFQSSUIRJBC-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.71
Rot. Bonds4

About 2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 54587655) has the molecular formula C16H10F3NO3 and a molecular weight of 321.25 g/mol. Its IUPAC name is 2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID54587655
Molecular FormulaC16H10F3NO3
Molecular Weight321.25 g/mol
Exact Mass321.06
IUPAC Name2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESN#Cc1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)12-4-5-14(23-9-15(21)22)13(7-12)11-3-1-2-10(6-11)8-20/h1-7H,9H2,(H,21,22)
InChIKeyYQPVFQSSUIRJBC-UHFFFAOYSA-N
XLogP3.71
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 54587655) is 2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid is N#Cc1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is YQPVFQSSUIRJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3/c17-16(18,19)12-4-5-14(23-9-15(21)22)13(7-12)11-3-1-2-10(6-11)8-20/h1-7H,9H2,(H,21,22).
What are the key properties of 2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 321.25 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 54587655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).