1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene

C27H20F8O — CID 118601271

IUPAC1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
SMILESC=CC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3F)c(F)c2)CC1
InChIInChI=1S/C27H20F8O/c1-2-14-3-5-16(6-4-14)27(34,35)36-17-7-8-19(21(28)13-17)20-10-9-18(24(31)25(20)32)15-11-22(29)26(33)23(30)12-15/h2,7-14,16H,1,3-6H2
InChIKeyISXRQXKBCXEUGE-UHFFFAOYSA-N
MW512.44 g/mol
LogP8.82
Rot. Bonds6

About 1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene

1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene (PubChem CID 118601271) has the molecular formula C27H20F8O and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
PubChem CID118601271
Molecular FormulaC27H20F8O
Molecular Weight512.44 g/mol
Exact Mass512.14
IUPAC Name1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
SMILESC=CC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3F)c(F)c2)CC1
InChIInChI=1S/C27H20F8O/c1-2-14-3-5-16(6-4-14)27(34,35)36-17-7-8-19(21(28)13-17)20-10-9-18(24(31)25(20)32)15-11-22(29)26(33)23(30)12-15/h2,7-14,16H,1,3-6H2
InChIKeyISXRQXKBCXEUGE-UHFFFAOYSA-N
XLogP8.82
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 ≤ 58.82
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

5-[[4-(4-ethenylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;methane;molecular hydrogen
CID 159648311
2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 59327945
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene
CID 118592726
4-[difluoro-(4-methylcyclohexyl)methoxy]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 59641363
5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane
CID 88998397
4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexane-1-carbaldehyde
CID 122503805
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397
5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 59329231
5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90179493
5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene
CID 59247573
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole
CID 146335543
5-[cyclohexyl(difluoro)methoxy]-1,2,3-trifluorobenzene
CID 126565052

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene (CID 118601271) is 1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene is C=CC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3F)c(F)c2)CC1.
What is the InChIKey of 1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
The InChIKey is ISXRQXKBCXEUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F8O/c1-2-14-3-5-16(6-4-14)27(34,35)36-17-7-8-19(21(28)13-17)20-10-9-18(24(31)25(20)32)15-11-22(29)26(33)23(30)12-15/h2,7-14,16H,1,3-6H2.
What are the key properties of 1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene has a molecular weight of 512.44 g/mol, XLogP of 8.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 118601271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).