1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene

C27H20F8O — CID 118592726

IUPAC1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene
SMILESC=CC1CCC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C27H20F8O/c1-2-14-3-5-15(6-4-14)19-9-10-20(25(32)24(19)31)27(34,35)36-17-7-8-18(21(28)13-17)16-11-22(29)26(33)23(30)12-16/h2,7-15H,1,3-6H2
InChIKeyMWNZNLNVOWSCSG-UHFFFAOYSA-N
MW512.44 g/mol
LogP8.78
Rot. Bonds6

About 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene

1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene (PubChem CID 118592726) has the molecular formula C27H20F8O and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene
PubChem CID118592726
Molecular FormulaC27H20F8O
Molecular Weight512.44 g/mol
Exact Mass512.14
IUPAC Name1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene
SMILESC=CC1CCC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C27H20F8O/c1-2-14-3-5-15(6-4-14)19-9-10-20(25(32)24(19)31)27(34,35)36-17-7-8-18(21(28)13-17)16-11-22(29)26(33)23(30)12-16/h2,7-15H,1,3-6H2
InChIKeyMWNZNLNVOWSCSG-UHFFFAOYSA-N
XLogP8.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 59327945
5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 59329231
1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118601271
1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118592730
2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane
CID 129159527
1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118604522
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pent-4-enylcyclohexyl)phenyl]benzene
CID 59330015
5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane
CID 159808134
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole
CID 146335543
5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159350
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene
CID 134222769
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;ethane
CID 145464155

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene?
The IUPAC name of 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene (CID 118592726) is 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene is C=CC1CCC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2F)CC1.
What is the InChIKey of 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene?
The InChIKey is MWNZNLNVOWSCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F8O/c1-2-14-3-5-15(6-4-14)19-9-10-20(25(32)24(19)31)27(34,35)36-17-7-8-18(21(28)13-17)16-11-22(29)26(33)23(30)12-16/h2,7-15H,1,3-6H2.
What are the key properties of 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene?
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene has a molecular weight of 512.44 g/mol, XLogP of 8.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene is sourced from PubChem (CID 118592726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).