2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid

C17H12ClF3O3S — CID 24779777

IUPAC2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)CC1CSc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C17H12ClF3O3S/c18-13-6-10(17(19,20)21)1-4-14(13)24-11-2-3-12-9(5-16(22)23)8-25-15(12)7-11/h1-4,6-7,9H,5,8H2,(H,22,23)
InChIKeyUBTUVNIOAASQFC-UHFFFAOYSA-N
MW388.79 g/mol
LogP5.82
Rot. Bonds4

About 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid

2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid (PubChem CID 24779777) has the molecular formula C17H12ClF3O3S and a molecular weight of 388.79 g/mol. Its IUPAC name is 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
PubChem CID24779777
Molecular FormulaC17H12ClF3O3S
Molecular Weight388.79 g/mol
Exact Mass388.01
IUPAC Name2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)CC1CSc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C17H12ClF3O3S/c18-13-6-10(17(19,20)21)1-4-14(13)24-11-2-3-12-9(5-16(22)23)8-25-15(12)7-11/h1-4,6-7,9H,5,8H2,(H,22,23)
InChIKeyUBTUVNIOAASQFC-UHFFFAOYSA-N
XLogP5.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.79
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid with MolForge

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Related Compounds

(6bS)-4-[2-chloro-4-(trifluoromethyl)phenoxy]-1,1a-dihydrocyclopropa[b][1]benzothiole-6b-carboxylic acid
CID 147141712
2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985892
2-(carboxymethoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 23355677
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 68675820
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-hydroxybenzoic acid
CID 14554243
2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
CID 57386895
2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid
CID 24984075
2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24983767
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 14403310
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 58104277

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid (CID 24779777) is 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid is O=C(O)CC1CSc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc21.
What is the InChIKey of 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The InChIKey is UBTUVNIOAASQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3O3S/c18-13-6-10(17(19,20)21)1-4-14(13)24-11-2-3-12-9(5-16(22)23)8-25-15(12)7-11/h1-4,6-7,9H,5,8H2,(H,22,23).
What are the key properties of 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid has a molecular weight of 388.79 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 24779777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).