ethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate

C20H19ClF2O2 — CID 166445019

IUPACethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@H]1Cc2ccccc2[C@@H]1c1ccc(C)c(Cl)c1
InChIInChI=1S/C20H19ClF2O2/c1-3-25-19(24)20(22,23)16-10-13-6-4-5-7-15(13)18(16)14-9-8-12(2)17(21)11-14/h4-9,11,16,18H,3,10H2,1-2H3/t16-,18-/m0/s1
InChIKeyMYMOWRFAUWLBLY-WMZOPIPTSA-N
MW364.82 g/mol
LogP5.15
Rot. Bonds4

About ethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate

ethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate (PubChem CID 166445019) has the molecular formula C20H19ClF2O2 and a molecular weight of 364.82 g/mol. Its IUPAC name is ethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate
PubChem CID166445019
Molecular FormulaC20H19ClF2O2
Molecular Weight364.82 g/mol
Exact Mass364.10
IUPAC Nameethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@H]1Cc2ccccc2[C@@H]1c1ccc(C)c(Cl)c1
InChIInChI=1S/C20H19ClF2O2/c1-3-25-19(24)20(22,23)16-10-13-6-4-5-7-15(13)18(16)14-9-8-12(2)17(21)11-14/h4-9,11,16,18H,3,10H2,1-2H3/t16-,18-/m0/s1
InChIKeyMYMOWRFAUWLBLY-WMZOPIPTSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.82
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate (CID 166445019) is ethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)[C@H]1Cc2ccccc2[C@@H]1c1ccc(C)c(Cl)c1.
What is the InChIKey of ethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate?
The InChIKey is MYMOWRFAUWLBLY-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H19ClF2O2/c1-3-25-19(24)20(22,23)16-10-13-6-4-5-7-15(13)18(16)14-9-8-12(2)17(21)11-14/h4-9,11,16,18H,3,10H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of ethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate?
ethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate has a molecular weight of 364.82 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate is sourced from PubChem (CID 166445019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).