2-Methoxy-5-trifluoromethyl-6-(9'-fluorodecyl)-1,4-benzoquinone

C18H24F4O3 — CID 53839832

IUPAC3-(9-fluorodecyl)-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(CCCCCCCCC1=C(C(=O)C=C(C1=O)OC)C(F)(F)F)F
InChIInChI=1S/C18H24F4O3/c1-12(19)9-7-5-3-4-6-8-10-13-16(18(20,21)22)14(23)11-15(25-2)17(13)24/h11-12H,3-10H2,1-2H3
InChIKeyGIHDUFVFHJDMME-UHFFFAOYSA-N
MW364.40 g/mol
LogP5.60
Rot. Bonds10

About 2-Methoxy-5-trifluoromethyl-6-(9'-fluorodecyl)-1,4-benzoquinone

2-Methoxy-5-trifluoromethyl-6-(9'-fluorodecyl)-1,4-benzoquinone (PubChem CID 53839832) has the molecular formula C18H24F4O3 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-(9-fluorodecyl)-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-Methoxy-5-trifluoromethyl-6-(9'-fluorodecyl)-1,4-benzoquinone
PubChem CID53839832
Molecular FormulaC18H24F4O3
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name3-(9-fluorodecyl)-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(CCCCCCCCC1=C(C(=O)C=C(C1=O)OC)C(F)(F)F)F
InChIInChI=1S/C18H24F4O3/c1-12(19)9-7-5-3-4-6-8-10-13-16(18(20,21)22)14(23)11-15(25-2)17(13)24/h11-12H,3-10H2,1-2H3
InChIKeyGIHDUFVFHJDMME-UHFFFAOYSA-N
XLogP5.60
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity547

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

Decylubiquinone
CID 2971
5-O-Methylembelin
CID 171489
Irisquinone
CID 5318483
Primin
CID 84800
Pallasone A
CID 5928229
2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
CID 167846
2-Methoxy-6-undecyl-1,4-benzoquinone
CID 44559530
3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
CID 5318477
2-Methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione
CID 71345494
2-Hydroxy-5-methoxy-3-pentadecyl[1,4]benzoquinone
CID 4984595
2-Methoxy-6-tridecyl-1,4-benzoquinone
CID 10087379
2,5-dimethoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 21668690

Frequently Asked Questions

What is the IUPAC name of 2-Methoxy-5-trifluoromethyl-6-(9'-fluorodecyl)-1,4-benzoquinone?
The IUPAC name of 2-Methoxy-5-trifluoromethyl-6-(9'-fluorodecyl)-1,4-benzoquinone (CID 53839832) is 3-(9-fluorodecyl)-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-Methoxy-5-trifluoromethyl-6-(9'-fluorodecyl)-1,4-benzoquinone?
The canonical SMILES for 2-Methoxy-5-trifluoromethyl-6-(9'-fluorodecyl)-1,4-benzoquinone is CC(CCCCCCCCC1=C(C(=O)C=C(C1=O)OC)C(F)(F)F)F.
What is the InChIKey of 2-Methoxy-5-trifluoromethyl-6-(9'-fluorodecyl)-1,4-benzoquinone?
The InChIKey is GIHDUFVFHJDMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4O3/c1-12(19)9-7-5-3-4-6-8-10-13-16(18(20,21)22)14(23)11-15(25-2)17(13)24/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-Methoxy-5-trifluoromethyl-6-(9'-fluorodecyl)-1,4-benzoquinone?
2-Methoxy-5-trifluoromethyl-6-(9'-fluorodecyl)-1,4-benzoquinone has a molecular weight of 364.40 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Methoxy-5-trifluoromethyl-6-(9'-fluorodecyl)-1,4-benzoquinone is sourced from PubChem (CID 53839832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).