5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene

C27H21F7O — CID 144684838

IUPAC5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
SMILESCCC1C=CC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H21F7O/c1-2-15-3-5-16(6-4-15)17-7-10-21(23(29)11-17)27(33,34)35-19-8-9-20(22(28)14-19)18-12-24(30)26(32)25(31)13-18/h3,5,7-16H,2,4,6H2,1H3
InChIKeyPYZMIYLSHZEUIU-UHFFFAOYSA-N
MW494.45 g/mol
LogP8.64
Rot. Bonds6

About 5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene

5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene (PubChem CID 144684838) has the molecular formula C27H21F7O and a molecular weight of 494.45 g/mol. Its IUPAC name is 5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
PubChem CID144684838
Molecular FormulaC27H21F7O
Molecular Weight494.45 g/mol
Exact Mass494.15
IUPAC Name5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
SMILESCCC1C=CC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H21F7O/c1-2-15-3-5-16(6-4-15)17-7-10-21(23(29)11-17)27(33,34)35-19-8-9-20(22(28)14-19)18-12-24(30)26(32)25(31)13-18/h3,5,7-16H,2,4,6H2,1H3
InChIKeyPYZMIYLSHZEUIU-UHFFFAOYSA-N
XLogP8.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 58.64
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-[difluoro-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59328842
5-[4-[4-[difluoro-[2-fluoro-4-[(4-pentylcyclohexyl)methoxy]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59329112
5-[4-(4-cyclohex-2-en-1-yl-2-fluorophenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 145464275
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59327968
3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene
CID 144687254
5-[difluoro-[2-fluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 59329296
5-[4-[4-[4-[difluoro-(2-fluoro-4-propoxyphenyl)methoxy]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59329929
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
5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
CID 59329298
5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 134212584
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene
CID 118592657
2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene
CID 129159287

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene (CID 144684838) is 5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene is CCC1C=CC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?
The InChIKey is PYZMIYLSHZEUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F7O/c1-2-15-3-5-16(6-4-15)17-7-10-21(23(29)11-17)27(33,34)35-19-8-9-20(22(28)14-19)18-12-24(30)26(32)25(31)13-18/h3,5,7-16H,2,4,6H2,1H3.
What are the key properties of 5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?
5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene has a molecular weight of 494.45 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 144684838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).