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

C16H12ClF3O3 — CID 58333673

IUPAC2-[2-(3-chloro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1c(Cl)cccc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C16H12ClF3O3/c1-9-11(3-2-4-13(9)17)12-7-10(16(18,19)20)5-6-14(12)23-8-15(21)22/h2-7H,8H2,1H3,(H,21,22)
InChIKeyGLSYUPIIWSOLAV-UHFFFAOYSA-N
MW344.72 g/mol
LogP4.80
Rot. Bonds4

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

2-[2-(3-chloro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 58333673) has the molecular formula C16H12ClF3O3 and a molecular weight of 344.72 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID58333673
Molecular FormulaC16H12ClF3O3
Molecular Weight344.72 g/mol
Exact Mass344.04
IUPAC Name2-[2-(3-chloro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1c(Cl)cccc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C16H12ClF3O3/c1-9-11(3-2-4-13(9)17)12-7-10(16(18,19)20)5-6-14(12)23-8-15(21)22/h2-7H,8H2,1H3,(H,21,22)
InChIKeyGLSYUPIIWSOLAV-UHFFFAOYSA-N
XLogP4.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.72
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Chloro-2-cyclohexylphenoxy)acetic acid
CID 230826
2-(4-Chloro-2,6-dimethylphenoxy)acetic acid
CID 2424049
2-(4''-Chloro-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 11336492
2-(4''-Methoxy-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 11416126
(2-Cyclohexyl-4-trifluoromethyl-phenoxy)-acetic acid
CID 11573030
2-[4-Chloro-2-[2-(2-chlorophenyl)ethynyl]phenoxy]acetic acid
CID 46865761
{4-Chloro-2-[(2-fluorophenyl)ethynyl]phenoxy}acetic acid
CID 46865763
2-[2-[2-(2-Chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 46865971
2-[4-Chloro-2-[2-[2-fluoro-5-(methoxymethyl)phenyl]ethynyl]phenoxy]acetic acid
CID 46866072
[[5-(Trifluoromethyl)[1,1'-biphenyl]-2-yl]oxy]-acetic acid
CID 54584706
2-(5-Chlorobiphenyl-2-yloxy)acetic acid
CID 54585639
2-[4-Chloro-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenoxy]acetic acid
CID 56594261

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-chloro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 58333673) is 2-[2-(3-chloro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-chloro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-chloro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is Cc1c(Cl)cccc1-c1cc(C(F)(F)F)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-(3-chloro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is GLSYUPIIWSOLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O3/c1-9-11(3-2-4-13(9)17)12-7-10(16(18,19)20)5-6-14(12)23-8-15(21)22/h2-7H,8H2,1H3,(H,21,22).
What are the key properties of 2-[2-(3-chloro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(3-chloro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 344.72 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 58333673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).