methyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane

C11H13F3O2 — CID 142816994

IUPACmethyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.COC(=O)C1=CCC=CC=C1
InChIInChI=1S/C9H10O2.C2H3F3/c1-11-9(10)8-6-4-2-3-5-7-8;1-2(3,4)5/h2-4,6-7H,5H2,1H3;1H3
InChIKeyQYJJHJPXLNQPDZ-UHFFFAOYSA-N
MW234.22 g/mol
LogP3.17
Rot. Bonds1

About methyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane

methyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane (PubChem CID 142816994) has the molecular formula C11H13F3O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is methyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane.

Molecular Properties

Compound Namemethyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane
PubChem CID142816994
Molecular FormulaC11H13F3O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Namemethyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.COC(=O)C1=CCC=CC=C1
InChIInChI=1S/C9H10O2.C2H3F3/c1-11-9(10)8-6-4-2-3-5-7-8;1-2(3,4)5/h2-4,6-7H,5H2,1H3;1H3
InChIKeyQYJJHJPXLNQPDZ-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 5,5-dimethylcyclohepta-1,3,6-triene-1-carboxylate
CID 13931941
1,5-Cyclohexadiene-1-carboxylic acid, methyl ester
CID 12149736
4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate
CID 11209080
dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate
CID 13492741
methyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate
CID 15629584
Ethyl 2-methyl-6,6,7,7-tetrafluoro-2,4-heptadienoate
CID 72747556
Ethyl 3-methyl-6,6,7,7-tetra-fluoro-2,4-heptadienoate
CID 129800868
Ethyl 2-methyl-6,6,7,7,8,8,9,9-octafluoro-2,4-nonadienoate
CID 129801462
CID 134981237
CID 134981237
Methyl cyclopenta-1,4-diene-1-carboxylate
CID 12103562
ethyl (2E,4E)-6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate
CID 15215965
ethyl (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dienoate
CID 15864511

Frequently Asked Questions

What is the IUPAC name of methyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane?
The IUPAC name of methyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane (CID 142816994) is methyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane.
What is the SMILES notation for methyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane?
The canonical SMILES for methyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane is CC(F)(F)F.COC(=O)C1=CCC=CC=C1.
What is the InChIKey of methyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane?
The InChIKey is QYJJHJPXLNQPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C2H3F3/c1-11-9(10)8-6-4-2-3-5-7-8;1-2(3,4)5/h2-4,6-7H,5H2,1H3;1H3.
What are the key properties of methyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane?
methyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane has a molecular weight of 234.22 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane is sourced from PubChem (CID 142816994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).