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

C18H14ClF3O3 — CID 24985037

IUPAC2-[(1S)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C18H14ClF3O3/c19-15-9-12(18(20,21)22)3-6-16(15)25-13-4-5-14-10(7-13)1-2-11(14)8-17(23)24/h3-7,9,11H,1-2,8H2,(H,23,24)/t11-/m0/s1
InChIKeyPRGPQMJBEQHCRN-NSHDSACASA-N
MW370.75 g/mol
LogP5.66
Rot. Bonds4

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

2-[(1S)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24985037) has the molecular formula C18H14ClF3O3 and a molecular weight of 370.75 g/mol. Its IUPAC name is 2-[(1S)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24985037
Molecular FormulaC18H14ClF3O3
Molecular Weight370.75 g/mol
Exact Mass370.06
IUPAC Name2-[(1S)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C18H14ClF3O3/c19-15-9-12(18(20,21)22)3-6-16(15)25-13-4-5-14-10(7-13)1-2-11(14)8-17(23)24/h3-7,9,11H,1-2,8H2,(H,23,24)/t11-/m0/s1
InChIKeyPRGPQMJBEQHCRN-NSHDSACASA-N
XLogP5.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.75
LogP ≤ 55.66
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-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24985037) is 2-[(1S)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[2-chloro-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)cc3Cl)ccc21.
What is the InChIKey of 2-[(1S)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is PRGPQMJBEQHCRN-NSHDSACASA-N. The full InChI is InChI=1S/C18H14ClF3O3/c19-15-9-12(18(20,21)22)3-6-16(15)25-13-4-5-14-10(7-13)1-2-11(14)8-17(23)24/h3-7,9,11H,1-2,8H2,(H,23,24)/t11-/m0/s1.
What are the key properties of 2-[(1S)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 370.75 g/mol, XLogP of 5.66, 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-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24985037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).