methyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate

C12H12F2O3 — CID 58339756

IUPACmethyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCOC(=O)C[C@H]1COc2c(F)cc(F)cc2C1
InChIInChI=1S/C12H12F2O3/c1-16-11(15)3-7-2-8-4-9(13)5-10(14)12(8)17-6-7/h4-5,7H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyNBFOXMQLLGFZMF-ZETCQYMHSA-N
MW242.22 g/mol
LogP2.08
Rot. Bonds2

About methyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate

methyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate (PubChem CID 58339756) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is methyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate
PubChem CID58339756
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Namemethyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCOC(=O)C[C@H]1COc2c(F)cc(F)cc2C1
InChIInChI=1S/C12H12F2O3/c1-16-11(15)3-7-2-8-4-9(13)5-10(14)12(8)17-6-7/h4-5,7H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyNBFOXMQLLGFZMF-ZETCQYMHSA-N
XLogP2.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate (CID 58339756) is methyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate is COC(=O)C[C@H]1COc2c(F)cc(F)cc2C1.
What is the InChIKey of methyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate?
The InChIKey is NBFOXMQLLGFZMF-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-16-11(15)3-7-2-8-4-9(13)5-10(14)12(8)17-6-7/h4-5,7H,2-3,6H2,1H3/t7-/m0/s1.
What are the key properties of methyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate?
methyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate has a molecular weight of 242.22 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate is sourced from PubChem (CID 58339756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).