3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid

C12H12F2O2 — CID 116838219

IUPAC3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)Cc1ccc2c(c1)CCC2
InChIInChI=1S/C12H12F2O2/c13-12(14,11(15)16)7-8-4-5-9-2-1-3-10(9)6-8/h4-6H,1-3,7H2,(H,15,16)
InChIKeyBFIMPRDGRGFHRT-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.44
Rot. Bonds3

About 3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid

3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid (PubChem CID 116838219) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid
PubChem CID116838219
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)Cc1ccc2c(c1)CCC2
InChIInChI=1S/C12H12F2O2/c13-12(14,11(15)16)7-8-4-5-9-2-1-3-10(9)6-8/h4-6H,1-3,7H2,(H,15,16)
InChIKeyBFIMPRDGRGFHRT-UHFFFAOYSA-N
XLogP2.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid (CID 116838219) is 3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid is O=C(O)C(F)(F)Cc1ccc2c(c1)CCC2.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid?
The InChIKey is BFIMPRDGRGFHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c13-12(14,11(15)16)7-8-4-5-9-2-1-3-10(9)6-8/h4-6H,1-3,7H2,(H,15,16).
What are the key properties of 3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid?
3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid has a molecular weight of 226.22 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid is sourced from PubChem (CID 116838219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).