ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate

C13H14F2O3 — CID 57381971

IUPACethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
SMILESCCOC(=O)C(F)(F)[C@]1(O)CCc2ccccc21
InChIInChI=1S/C13H14F2O3/c1-2-18-11(16)13(14,15)12(17)8-7-9-5-3-4-6-10(9)12/h3-6,17H,2,7-8H2,1H3/t12-/m0/s1
InChIKeyCSSPKZRHGCTAEH-LBPRGKRZSA-N
MW256.25 g/mol
LogP2.02
Rot. Bonds3

About ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate

ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate (PubChem CID 57381971) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
PubChem CID57381971
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
SMILESCCOC(=O)C(F)(F)[C@]1(O)CCc2ccccc21
InChIInChI=1S/C13H14F2O3/c1-2-18-11(16)13(14,15)12(17)8-7-9-5-3-4-6-10(9)12/h3-6,17H,2,7-8H2,1H3/t12-/m0/s1
InChIKeyCSSPKZRHGCTAEH-LBPRGKRZSA-N
XLogP2.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate
CID 83043699
ethyl 2-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate
CID 154253887
ethyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate
CID 60997641
ethyl 2-(1-amino-2,3-dihydroinden-1-yl)acetate
CID 79848288
ethyl 2,2-difluoro-2-(1-hydroxycyclobutyl)acetate
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ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate
CID 79852429
ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 155818705
ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
CID 71059492
ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 10595868
diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate
CID 69038191
ethyl 2,2-difluoro-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 71078532
1-(1-amino-2,3-dihydroinden-1-yl)propan-1-one
CID 70096888

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate (CID 57381971) is ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate is CCOC(=O)C(F)(F)[C@]1(O)CCc2ccccc21.
What is the InChIKey of ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
The InChIKey is CSSPKZRHGCTAEH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-2-18-11(16)13(14,15)12(17)8-7-9-5-3-4-6-10(9)12/h3-6,17H,2,7-8H2,1H3/t12-/m0/s1.
What are the key properties of ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate has a molecular weight of 256.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate is sourced from PubChem (CID 57381971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).