2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde

C20H20F3NO4 — CID 143888564

IUPAC2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde
SMILESC=O.CCOc1cc(NC2(C(=O)O)Cc3ccccc3C2)ccc1C(F)(F)F
InChIInChI=1S/C19H18F3NO3.CH2O/c1-2-26-16-9-14(7-8-15(16)19(20,21)22)23-18(17(24)25)10-12-5-3-4-6-13(12)11-18;1-2/h3-9,23H,2,10-11H2,1H3,(H,24,25);1H2
InChIKeyIMFYUPXQYWSWHE-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.95
Rot. Bonds5

About 2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde

2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde (PubChem CID 143888564) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde.

Molecular Properties

Compound Name2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde
PubChem CID143888564
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde
SMILESC=O.CCOc1cc(NC2(C(=O)O)Cc3ccccc3C2)ccc1C(F)(F)F
InChIInChI=1S/C19H18F3NO3.CH2O/c1-2-26-16-9-14(7-8-15(16)19(20,21)22)23-18(17(24)25)10-12-5-3-4-6-13(12)11-18;1-2/h3-9,23H,2,10-11H2,1H3,(H,24,25);1H2
InChIKeyIMFYUPXQYWSWHE-UHFFFAOYSA-N
XLogP3.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde?
The IUPAC name of 2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde (CID 143888564) is 2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde.
What is the SMILES notation for 2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde?
The canonical SMILES for 2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde is C=O.CCOc1cc(NC2(C(=O)O)Cc3ccccc3C2)ccc1C(F)(F)F.
What is the InChIKey of 2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde?
The InChIKey is IMFYUPXQYWSWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3.CH2O/c1-2-26-16-9-14(7-8-15(16)19(20,21)22)23-18(17(24)25)10-12-5-3-4-6-13(12)11-18;1-2/h3-9,23H,2,10-11H2,1H3,(H,24,25);1H2.
What are the key properties of 2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde?
2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde has a molecular weight of 395.38 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde is sourced from PubChem (CID 143888564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).