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

C27H20F12O — CID 146259558

IUPAC4-[2,6-difluoro-4-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-2,6-difluorocyclohexa-1,3-diene
SMILESCC1=CC=C(C2=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/C27H20F12O/c1-11-2-3-15(16(28)4-11)12-5-17(29)23(18(30)6-12)13-7-19(31)25(20(32)8-13)27(38,39)40-14-9-21(33)24(22(34)10-14)26(35,36)37/h2-3,5,7,9,14,16,18,20H,4,6,8,10H2,1H3
InChIKeyKKCSTHQLKKUIPQ-UHFFFAOYSA-N
MW588.43 g/mol
LogP9.41
Rot. Bonds5

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

4-[2,6-difluoro-4-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-2,6-difluorocyclohexa-1,3-diene (PubChem CID 146259558) has the molecular formula C27H20F12O and a molecular weight of 588.43 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-2,6-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-2,6-difluorocyclohexa-1,3-diene
PubChem CID146259558
Molecular FormulaC27H20F12O
Molecular Weight588.43 g/mol
Exact Mass588.13
IUPAC Name4-[2,6-difluoro-4-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-2,6-difluorocyclohexa-1,3-diene
SMILESCC1=CC=C(C2=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/C27H20F12O/c1-11-2-3-15(16(28)4-11)12-5-17(29)23(18(30)6-12)13-7-19(31)25(20(32)8-13)27(38,39)40-14-9-21(33)24(22(34)10-14)26(35,36)37/h2-3,5,7,9,14,16,18,20H,4,6,8,10H2,1H3
InChIKeyKKCSTHQLKKUIPQ-UHFFFAOYSA-N
XLogP9.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.43
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-2,6-difluorocyclohexa-1,3-diene?
The IUPAC name of 4-[2,6-difluoro-4-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-2,6-difluorocyclohexa-1,3-diene (CID 146259558) is 4-[2,6-difluoro-4-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-2,6-difluorocyclohexa-1,3-diene.
What is the SMILES notation for 4-[2,6-difluoro-4-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-2,6-difluorocyclohexa-1,3-diene?
The canonical SMILES for 4-[2,6-difluoro-4-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-2,6-difluorocyclohexa-1,3-diene is CC1=CC=C(C2=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 4-[2,6-difluoro-4-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-2,6-difluorocyclohexa-1,3-diene?
The InChIKey is KKCSTHQLKKUIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F12O/c1-11-2-3-15(16(28)4-11)12-5-17(29)23(18(30)6-12)13-7-19(31)25(20(32)8-13)27(38,39)40-14-9-21(33)24(22(34)10-14)26(35,36)37/h2-3,5,7,9,14,16,18,20H,4,6,8,10H2,1H3.
What are the key properties of 4-[2,6-difluoro-4-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-2,6-difluorocyclohexa-1,3-diene?
4-[2,6-difluoro-4-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-2,6-difluorocyclohexa-1,3-diene has a molecular weight of 588.43 g/mol, XLogP of 9.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1-[[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-2,6-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 146259558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).