methyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

C10H11F3O3 — CID 162563697

IUPACmethyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(C(F)(F)F)C(OC)C1
InChIInChI=1S/C10H11F3O3/c1-15-8-5-6(9(14)16-2)3-4-7(8)10(11,12)13/h3-4,8H,5H2,1-2H3
InChIKeyJVYHIZXFQQDZDX-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.99
Rot. Bonds2

About methyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

methyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 162563697) has the molecular formula C10H11F3O3 and a molecular weight of 236.19 g/mol. Its IUPAC name is methyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID162563697
Molecular FormulaC10H11F3O3
Molecular Weight236.19 g/mol
Exact Mass236.07
IUPAC Namemethyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(C(F)(F)F)C(OC)C1
InChIInChI=1S/C10H11F3O3/c1-15-8-5-6(9(14)16-2)3-4-7(8)10(11,12)13/h3-4,8H,5H2,1-2H3
InChIKeyJVYHIZXFQQDZDX-UHFFFAOYSA-N
XLogP1.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 167074377
methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate
CID 163905967
methyl (2R)-2-methyl-2,3-dihydrofuran-4-carboxylate
CID 97303919
dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate
CID 89335512
methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
CID 123847160
methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756813
methyl 1,2,3,4,4a,5-hexahydroquinoline-6-carboxylate
CID 135144533
methyl (5S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-diene-1-carboxylate
CID 11108372
ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 142945480
4-methoxy-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde
CID 162601766
methyl 2-hydroxy-2,3-dihydrothiophene-4-carboxylate
CID 158414718
methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 20651772

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (CID 162563697) is methyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(C(F)(F)F)C(OC)C1.
What is the InChIKey of methyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is JVYHIZXFQQDZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3/c1-15-8-5-6(9(14)16-2)3-4-7(8)10(11,12)13/h3-4,8H,5H2,1-2H3.
What are the key properties of methyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
methyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 236.19 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 162563697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).