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

C17H12F3NO4 — CID 11210307

IUPAC2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCOc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C17H12F3NO4/c1-24-14-4-2-10(8-21)6-12(14)13-7-11(17(18,19)20)3-5-15(13)25-9-16(22)23/h2-7H,9H2,1H3,(H,22,23)
InChIKeyQZCCJJYAYCXVQE-UHFFFAOYSA-N
MW351.28 g/mol
LogP3.72
Rot. Bonds5

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

2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 11210307) has the molecular formula C17H12F3NO4 and a molecular weight of 351.28 g/mol. Its IUPAC name is 2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID11210307
Molecular FormulaC17H12F3NO4
Molecular Weight351.28 g/mol
Exact Mass351.07
IUPAC Name2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCOc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C17H12F3NO4/c1-24-14-4-2-10(8-21)6-12(14)13-7-11(17(18,19)20)3-5-15(13)25-9-16(22)23/h2-7H,9H2,1H3,(H,22,23)
InChIKeyQZCCJJYAYCXVQE-UHFFFAOYSA-N
XLogP3.72
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54587655
2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 76764759
2-[2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333669
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-cyano-2-methoxyphenoxy)acetamide
CID 7252185
(2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 67122703
2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11515553
4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile
CID 15718536
2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 53359023
2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333663
2-(4-cyano-2-propan-2-ylphenoxy)acetic acid
CID 126600902
4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 7252104
2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile
CID 122686095

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 11210307) is 2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is COc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is QZCCJJYAYCXVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO4/c1-24-14-4-2-10(8-21)6-12(14)13-7-11(17(18,19)20)3-5-15(13)25-9-16(22)23/h2-7H,9H2,1H3,(H,22,23).
What are the key properties of 2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 351.28 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 11210307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).