1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene

C26H22F8O — CID 59236817

IUPAC1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene
SMILESCC1=CC=C(C2=CC=C(C3=CC(F)=C(C(F)(F)OC4=CC(F)=C(F)C(F)C4)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C26H22F8O/c1-13-2-4-14(5-3-13)15-6-7-18(19(27)8-15)16-9-20(28)24(21(29)10-16)26(33,34)35-17-11-22(30)25(32)23(31)12-17/h2,4,6-7,9,11,19,21,23H,3,5,8,10,12H2,1H3
InChIKeyLSDYYUUUMVFHFH-UHFFFAOYSA-N
MW502.45 g/mol
LogP8.52
Rot. Bonds5

About 1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene

1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene (PubChem CID 59236817) has the molecular formula C26H22F8O and a molecular weight of 502.45 g/mol. Its IUPAC name is 1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene
PubChem CID59236817
Molecular FormulaC26H22F8O
Molecular Weight502.45 g/mol
Exact Mass502.15
IUPAC Name1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene
SMILESCC1=CC=C(C2=CC=C(C3=CC(F)=C(C(F)(F)OC4=CC(F)=C(F)C(F)C4)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C26H22F8O/c1-13-2-4-14(5-3-13)15-6-7-18(19(27)8-15)16-9-20(28)24(21(29)10-16)26(33,34)35-17-11-22(30)25(32)23(31)12-17/h2,4,6-7,9,11,19,21,23H,3,5,8,10,12H2,1H3
InChIKeyLSDYYUUUMVFHFH-UHFFFAOYSA-N
XLogP8.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene?
The IUPAC name of 1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene (CID 59236817) is 1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene?
The canonical SMILES for 1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene is CC1=CC=C(C2=CC=C(C3=CC(F)=C(C(F)(F)OC4=CC(F)=C(F)C(F)C4)C(F)C3)C(F)C2)CC1.
What is the InChIKey of 1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene?
The InChIKey is LSDYYUUUMVFHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F8O/c1-13-2-4-14(5-3-13)15-6-7-18(19(27)8-15)16-9-20(28)24(21(29)10-16)26(33,34)35-17-11-22(30)25(32)23(31)12-17/h2,4,6-7,9,11,19,21,23H,3,5,8,10,12H2,1H3.
What are the key properties of 1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene?
1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene has a molecular weight of 502.45 g/mol, XLogP of 8.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2,6-difluoro-4-[6-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 59236817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).