methyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate

C15H13F3O3 — CID 175302276

IUPACmethyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(OC)C(F)=CC(c2ccccc2)=C(F)C1F
InChIInChI=1S/C15H13F3O3/c1-20-14(19)15(21-2)11(16)8-10(12(17)13(15)18)9-6-4-3-5-7-9/h3-8,13H,1-2H3
InChIKeyYRSJKFSQXKKQQH-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.13
Rot. Bonds3

About methyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate

methyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 175302276) has the molecular formula C15H13F3O3 and a molecular weight of 298.26 g/mol. Its IUPAC name is methyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate
PubChem CID175302276
Molecular FormulaC15H13F3O3
Molecular Weight298.26 g/mol
Exact Mass298.08
IUPAC Namemethyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(OC)C(F)=CC(c2ccccc2)=C(F)C1F
InChIInChI=1S/C15H13F3O3/c1-20-14(19)15(21-2)11(16)8-10(12(17)13(15)18)9-6-4-3-5-7-9/h3-8,13H,1-2H3
InChIKeyYRSJKFSQXKKQQH-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 173011548
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
methyl (2S)-2-(4-fluorophenyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135000056
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175132782
dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 10665399
methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate
CID 118237237
dimethyl 4-methyl-3-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 167304350
methyl (3-phenylcyclobut-2-en-1-yl) carbonate
CID 16656104
methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate
CID 134900005
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695
methyl 4-(1-hydroxyethyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 570115

Frequently Asked Questions

What is the IUPAC name of methyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate (CID 175302276) is methyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1(OC)C(F)=CC(c2ccccc2)=C(F)C1F.
What is the InChIKey of methyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is YRSJKFSQXKKQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O3/c1-20-14(19)15(21-2)11(16)8-10(12(17)13(15)18)9-6-4-3-5-7-9/h3-8,13H,1-2H3.
What are the key properties of methyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate?
methyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 298.26 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 175302276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).