1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid

C12H9F3O4 — CID 158788540

IUPAC1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1C=Cc2ccccc21
InChIInChI=1S/C10H8O2.C2HF3O2/c11-10(12)9-6-5-7-3-1-2-4-8(7)9;3-2(4,5)1(6)7/h1-6,9H,(H,11,12);(H,6,7)
InChIKeyIRZGELAYQZWJGQ-UHFFFAOYSA-N
MW274.19 g/mol
LogP2.51
Rot. Bonds1

About 1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid

1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 158788540) has the molecular formula C12H9F3O4 and a molecular weight of 274.19 g/mol. Its IUPAC name is 1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID158788540
Molecular FormulaC12H9F3O4
Molecular Weight274.19 g/mol
Exact Mass274.05
IUPAC Name1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1C=Cc2ccccc21
InChIInChI=1S/C10H8O2.C2HF3O2/c11-10(12)9-6-5-7-3-1-2-4-8(7)9;3-2(4,5)1(6)7/h1-6,9H,(H,11,12);(H,6,7)
InChIKeyIRZGELAYQZWJGQ-UHFFFAOYSA-N
XLogP2.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid
CID 151679276
1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid
CID 121311441
1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate
CID 162462028
acetic acid;ethyl 1H-indene-1-carboxylate
CID 174482190
1-prop-1-en-2-yl-1H-indene
CID 12058678
2-(1H-inden-1-yl)hex-2-enoic acid
CID 150371655
methanol;toluene;2,2,2-trifluoroacetic acid
CID 175547904
1-[tris(1H-inden-1-yl)methyl]-1H-indene
CID 57113891
1-(oxomethylidene)-2H-naphthalene-2-carboxylic acid
CID 88608545
2-[[(1R)-1H-inden-1-yl]amino]acetic acid
CID 40800894
phenol;tris(2,2,2-trifluoroacetic acid)
CID 174054747
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CID 18697798

Frequently Asked Questions

What is the IUPAC name of 1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 158788540) is 1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1C=Cc2ccccc21.
What is the InChIKey of 1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IRZGELAYQZWJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2.C2HF3O2/c11-10(12)9-6-5-7-3-1-2-4-8(7)9;3-2(4,5)1(6)7/h1-6,9H,(H,11,12);(H,6,7).
What are the key properties of 1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 274.19 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158788540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).