5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene

C28H20F12O — CID 146259557

IUPAC5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene
SMILESCC1=CC=C(C2=C=CC(F)=C(C3=CC(F)=C(C(F)(F)OC4C=C(F)C(C(F)(F)F)=C(F)C4)C(F)C3)C(F)C2)C(F)C1
InChIInChI=1S/C28H20F12O/c1-12-2-4-16(18(30)6-12)13-3-5-17(29)24(19(31)7-13)14-8-20(32)26(21(33)9-14)28(39,40)41-15-10-22(34)25(23(35)11-15)27(36,37)38/h2,4-5,8,10,15,18-19,21H,6-7,9,11H2,1H3
InChIKeyLAENGEHRWBXGBQ-UHFFFAOYSA-N
MW600.44 g/mol
LogP9.56
Rot. Bonds5

About 5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene

5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene (PubChem CID 146259557) has the molecular formula C28H20F12O and a molecular weight of 600.44 g/mol. Its IUPAC name is 5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene.

Molecular Properties

Compound Name5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene
PubChem CID146259557
Molecular FormulaC28H20F12O
Molecular Weight600.44 g/mol
Exact Mass600.13
IUPAC Name5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene
SMILESCC1=CC=C(C2=C=CC(F)=C(C3=CC(F)=C(C(F)(F)OC4C=C(F)C(C(F)(F)F)=C(F)C4)C(F)C3)C(F)C2)C(F)C1
InChIInChI=1S/C28H20F12O/c1-12-2-4-16(18(30)6-12)13-3-5-17(29)24(19(31)7-13)14-8-20(32)26(21(33)9-14)28(39,40)41-15-10-22(34)25(23(35)11-15)27(36,37)38/h2,4-5,8,10,15,18-19,21H,6-7,9,11H2,1H3
InChIKeyLAENGEHRWBXGBQ-UHFFFAOYSA-N
XLogP9.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.44
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene?
The IUPAC name of 5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene (CID 146259557) is 5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene.
What is the SMILES notation for 5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene?
The canonical SMILES for 5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene is CC1=CC=C(C2=C=CC(F)=C(C3=CC(F)=C(C(F)(F)OC4C=C(F)C(C(F)(F)F)=C(F)C4)C(F)C3)C(F)C2)C(F)C1.
What is the InChIKey of 5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene?
The InChIKey is LAENGEHRWBXGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F12O/c1-12-2-4-16(18(30)6-12)13-3-5-17(29)24(19(31)7-13)14-8-20(32)26(21(33)9-14)28(39,40)41-15-10-22(34)25(23(35)11-15)27(36,37)38/h2,4-5,8,10,15,18-19,21H,6-7,9,11H2,1H3.
What are the key properties of 5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene?
5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene has a molecular weight of 600.44 g/mol, XLogP of 9.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene is sourced from PubChem (CID 146259557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).