2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C20H17F5O4 — CID 24983767

IUPAC2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCc2cc(Oc3ccc(C(F)(F)F)cc3OCC(F)F)ccc21
InChIInChI=1S/C20H17F5O4/c21-18(22)10-28-17-9-13(20(23,24)25)3-6-16(17)29-14-4-5-15-11(7-14)1-2-12(15)8-19(26)27/h3-7,9,12,18H,1-2,8,10H2,(H,26,27)/t12-/m0/s1
InChIKeyDUKHEBXYUDTMAU-LBPRGKRZSA-N
MW416.34 g/mol
LogP5.65
Rot. Bonds7

About 2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24983767) has the molecular formula C20H17F5O4 and a molecular weight of 416.34 g/mol. Its IUPAC name is 2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24983767
Molecular FormulaC20H17F5O4
Molecular Weight416.34 g/mol
Exact Mass416.10
IUPAC Name2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCc2cc(Oc3ccc(C(F)(F)F)cc3OCC(F)F)ccc21
InChIInChI=1S/C20H17F5O4/c21-18(22)10-28-17-9-13(20(23,24)25)3-6-16(17)29-14-4-5-15-11(7-14)1-2-12(15)8-19(26)27/h3-7,9,12,18H,1-2,8,10H2,(H,26,27)/t12-/m0/s1
InChIKeyDUKHEBXYUDTMAU-LBPRGKRZSA-N
XLogP5.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.34
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985892
2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985210
2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 58990641
2-[(1S)-5-(3-iodophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24983609
2-[(1S)-5-(4-carbamoyl-2-chlorophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985556
2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
CID 24779777
2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid
CID 24984234
2-[(1R)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxyacetic acid
CID 24984075
2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 68518291
2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 170519421
2-[5-(2-ethoxy-2-oxoethoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 86196999
2-[(1S)-5-[2-(3-methyl-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 67019087

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24983767) is 2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is O=C(O)C[C@@H]1CCc2cc(Oc3ccc(C(F)(F)F)cc3OCC(F)F)ccc21.
What is the InChIKey of 2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is DUKHEBXYUDTMAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17F5O4/c21-18(22)10-28-17-9-13(20(23,24)25)3-6-16(17)29-14-4-5-15-11(7-14)1-2-12(15)8-19(26)27/h3-7,9,12,18H,1-2,8,10H2,(H,26,27)/t12-/m0/s1.
What are the key properties of 2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 416.34 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24983767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).