(2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate

C14H16F2O3 — CID 90800135

IUPAC(2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate
SMILESCCCC(=O)OC1c2ccc(OC)cc2C(F)C1F
InChIInChI=1S/C14H16F2O3/c1-3-4-11(17)19-14-9-6-5-8(18-2)7-10(9)12(15)13(14)16/h5-7,12-14H,3-4H2,1-2H3
InChIKeyINNBZHAOHFRBLA-UHFFFAOYSA-N
MW270.27 g/mol
LogP3.44
Rot. Bonds4

About (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate

(2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate (PubChem CID 90800135) has the molecular formula C14H16F2O3 and a molecular weight of 270.27 g/mol. Its IUPAC name is (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate.

Molecular Properties

Compound Name(2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate
PubChem CID90800135
Molecular FormulaC14H16F2O3
Molecular Weight270.27 g/mol
Exact Mass270.11
IUPAC Name(2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate
SMILESCCCC(=O)OC1c2ccc(OC)cc2C(F)C1F
InChIInChI=1S/C14H16F2O3/c1-3-4-11(17)19-14-9-6-5-8(18-2)7-10(9)12(15)13(14)16/h5-7,12-14H,3-4H2,1-2H3
InChIKeyINNBZHAOHFRBLA-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate?
The IUPAC name of (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate (CID 90800135) is (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate.
What is the SMILES notation for (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate?
The canonical SMILES for (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate is CCCC(=O)OC1c2ccc(OC)cc2C(F)C1F.
What is the InChIKey of (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate?
The InChIKey is INNBZHAOHFRBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3/c1-3-4-11(17)19-14-9-6-5-8(18-2)7-10(9)12(15)13(14)16/h5-7,12-14H,3-4H2,1-2H3.
What are the key properties of (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate?
(2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate has a molecular weight of 270.27 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate is sourced from PubChem (CID 90800135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).