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

C13H8ClF3O3S — CID 11515553

IUPAC2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1-c1ccsc1Cl
InChIInChI=1S/C13H8ClF3O3S/c14-12-8(3-4-21-12)9-5-7(13(15,16)17)1-2-10(9)20-6-11(18)19/h1-5H,6H2,(H,18,19)
InChIKeyJXHQPQABCKJEQE-UHFFFAOYSA-N
MW336.72 g/mol
LogP4.55
Rot. Bonds4

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

2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 11515553) has the molecular formula C13H8ClF3O3S and a molecular weight of 336.72 g/mol. Its IUPAC name is 2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID11515553
Molecular FormulaC13H8ClF3O3S
Molecular Weight336.72 g/mol
Exact Mass335.98
IUPAC Name2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1-c1ccsc1Cl
InChIInChI=1S/C13H8ClF3O3S/c14-12-8(3-4-21-12)9-5-7(13(15,16)17)1-2-10(9)20-6-11(18)19/h1-5H,6H2,(H,18,19)
InChIKeyJXHQPQABCKJEQE-UHFFFAOYSA-N
XLogP4.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.72
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 142950719
2-[2-(2-chloro-5-sulfamoylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11315819
2-[2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333669
2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11210307
2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333663
2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 53359023
2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54587655
2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333700
2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 54580767
2-(carboxymethoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 23355677
2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333643
2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid
CID 143206756

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 11515553) is 2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1ccc(C(F)(F)F)cc1-c1ccsc1Cl.
What is the InChIKey of 2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is JXHQPQABCKJEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3O3S/c14-12-8(3-4-21-12)9-5-7(13(15,16)17)1-2-10(9)20-6-11(18)19/h1-5H,6H2,(H,18,19).
What are the key properties of 2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 336.72 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 11515553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).