methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate

C15H12F4O2 — CID 170991837

IUPACmethyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(F)C=CC(c2ccccc2)=CC1C(F)(F)F
InChIInChI=1S/C15H12F4O2/c1-21-13(20)14(16)8-7-11(9-12(14)15(17,18)19)10-5-3-2-4-6-10/h2-9,12H,1H3
InChIKeyNIJYARBGZSXTGZ-UHFFFAOYSA-N
MW300.25 g/mol
LogP3.70
Rot. Bonds2

About methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate

methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 170991837) has the molecular formula C15H12F4O2 and a molecular weight of 300.25 g/mol. Its IUPAC name is methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID170991837
Molecular FormulaC15H12F4O2
Molecular Weight300.25 g/mol
Exact Mass300.08
IUPAC Namemethyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(F)C=CC(c2ccccc2)=CC1C(F)(F)F
InChIInChI=1S/C15H12F4O2/c1-21-13(20)14(16)8-7-11(9-12(14)15(17,18)19)10-5-3-2-4-6-10/h2-9,12H,1H3
InChIKeyNIJYARBGZSXTGZ-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate (CID 170991837) is methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate is COC(=O)C1(F)C=CC(c2ccccc2)=CC1C(F)(F)F.
What is the InChIKey of methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is NIJYARBGZSXTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4O2/c1-21-13(20)14(16)8-7-11(9-12(14)15(17,18)19)10-5-3-2-4-6-10/h2-9,12H,1H3.
What are the key properties of methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 300.25 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 170991837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).