methyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

C9H8ClF3O2 — CID 162566411

IUPACmethyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(Cl)C=CC(C(F)(F)F)C1
InChIInChI=1S/C9H8ClF3O2/c1-15-8(14)6-4-5(9(11,12)13)2-3-7(6)10/h2-3,5H,4H2,1H3
InChIKeyFIGIBGBYIPAIDU-UHFFFAOYSA-N
MW240.61 g/mol
LogP2.79
Rot. Bonds1

About methyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

methyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 162566411) has the molecular formula C9H8ClF3O2 and a molecular weight of 240.61 g/mol. Its IUPAC name is methyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID162566411
Molecular FormulaC9H8ClF3O2
Molecular Weight240.61 g/mol
Exact Mass240.02
IUPAC Namemethyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(Cl)C=CC(C(F)(F)F)C1
InChIInChI=1S/C9H8ClF3O2/c1-15-8(14)6-4-5(9(11,12)13)2-3-7(6)10/h2-3,5H,4H2,1H3
InChIKeyFIGIBGBYIPAIDU-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.61
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (CID 162566411) is methyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=C(Cl)C=CC(C(F)(F)F)C1.
What is the InChIKey of methyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is FIGIBGBYIPAIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O2/c1-15-8(14)6-4-5(9(11,12)13)2-3-7(6)10/h2-3,5H,4H2,1H3.
What are the key properties of methyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
methyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 240.61 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 162566411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).