methyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate

C12H6F6O4 — CID 58420687

IUPACmethyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC(F)(F)C(F)(C(F)(F)F)C2=O
InChIInChI=1S/C12H6F6O4/c1-21-9(20)5-2-3-6-7(4-5)22-12(17,18)10(13,8(6)19)11(14,15)16/h2-4H,1H3
InChIKeyNUDOBSZMXBFMDM-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.91
Rot. Bonds1

About methyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate

methyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate (PubChem CID 58420687) has the molecular formula C12H6F6O4 and a molecular weight of 328.16 g/mol. Its IUPAC name is methyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate
PubChem CID58420687
Molecular FormulaC12H6F6O4
Molecular Weight328.16 g/mol
Exact Mass328.02
IUPAC Namemethyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC(F)(F)C(F)(C(F)(F)F)C2=O
InChIInChI=1S/C12H6F6O4/c1-21-9(20)5-2-3-6-7(4-5)22-12(17,18)10(13,8(6)19)11(14,15)16/h2-4H,1H3
InChIKeyNUDOBSZMXBFMDM-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4,4-difluoro-3-hydroxy-1-oxo-2,3-dihydroisoquinoline-6-carboxylate
CID 169092776
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
(6-methoxycarbonyl-3a-methylcyclopenta[b][1]benzofuran-2-yl)boronic acid
CID 174139315
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798
methyl 9-hydroxy-9-(trifluoromethyl)fluorene-3-carboxylate
CID 59492606
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
dimethyl 2-[[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 5192460
dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 2160723
methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate
CID 14593436
methyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate
CID 12772824
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate?
The IUPAC name of methyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate (CID 58420687) is methyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate.
What is the SMILES notation for methyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate?
The canonical SMILES for methyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate is COC(=O)c1ccc2c(c1)OC(F)(F)C(F)(C(F)(F)F)C2=O.
What is the InChIKey of methyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate?
The InChIKey is NUDOBSZMXBFMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6O4/c1-21-9(20)5-2-3-6-7(4-5)22-12(17,18)10(13,8(6)19)11(14,15)16/h2-4H,1H3.
What are the key properties of methyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate?
methyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate has a molecular weight of 328.16 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate is sourced from PubChem (CID 58420687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).