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

C19H17F3O3 — CID 24985892

IUPAC2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C19H17F3O3/c1-11-8-14(19(20,21)22)4-7-17(11)25-15-5-6-16-12(9-15)2-3-13(16)10-18(23)24/h4-9,13H,2-3,10H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyCJUIOGDAHHVVCB-ZDUSSCGKSA-N
MW350.34 g/mol
LogP5.31
Rot. Bonds4

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

2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24985892) has the molecular formula C19H17F3O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is 2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24985892
Molecular FormulaC19H17F3O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C19H17F3O3/c1-11-8-14(19(20,21)22)4-7-17(11)25-15-5-6-16-12(9-15)2-3-13(16)10-18(23)24/h4-9,13H,2-3,10H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyCJUIOGDAHHVVCB-ZDUSSCGKSA-N
XLogP5.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.34
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24985892) is 2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)CC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is CJUIOGDAHHVVCB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17F3O3/c1-11-8-14(19(20,21)22)4-7-17(11)25-15-5-6-16-12(9-15)2-3-13(16)10-18(23)24/h4-9,13H,2-3,10H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of 2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 350.34 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24985892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).