methyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate

C14H11F5O3 — CID 170693665

IUPACmethyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate
SMILESCOC(=O)CC1CC(F)(F)C(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H11F5O3/c1-22-11(20)4-7-6-13(15,16)12(21)9-3-2-8(5-10(7)9)14(17,18)19/h2-3,5,7H,4,6H2,1H3
InChIKeyKKZODOWAOLEIDR-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.57
Rot. Bonds2

About methyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate

methyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate (PubChem CID 170693665) has the molecular formula C14H11F5O3 and a molecular weight of 322.23 g/mol. Its IUPAC name is methyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate
PubChem CID170693665
Molecular FormulaC14H11F5O3
Molecular Weight322.23 g/mol
Exact Mass322.06
IUPAC Namemethyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate
SMILESCOC(=O)CC1CC(F)(F)C(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H11F5O3/c1-22-11(20)4-7-6-13(15,16)12(21)9-3-2-8(5-10(7)9)14(17,18)19/h2-3,5,7H,4,6H2,1H3
InChIKeyKKZODOWAOLEIDR-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate (CID 170693665) is methyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate is COC(=O)CC1CC(F)(F)C(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of methyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate?
The InChIKey is KKZODOWAOLEIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5O3/c1-22-11(20)4-7-6-13(15,16)12(21)9-3-2-8(5-10(7)9)14(17,18)19/h2-3,5,7H,4,6H2,1H3.
What are the key properties of methyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate?
methyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate has a molecular weight of 322.23 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,3-difluoro-4-oxo-7-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]acetate is sourced from PubChem (CID 170693665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).