5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene

C32H26F6O — CID 145464058

IUPAC5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
SMILESCC1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)cc4)c(F)c3)cc2)CC1
InChIInChI=1S/C32H26F6O/c1-19-2-4-20(5-3-19)21-6-8-22(9-7-21)24-12-15-27(28(33)16-24)23-10-13-25(14-11-23)32(37,38)39-26-17-29(34)31(36)30(35)18-26/h6-20H,2-5H2,1H3
InChIKeyTUEBVGOSVGAPCT-UHFFFAOYSA-N
MW540.55 g/mol
LogP10.00
Rot. Bonds6

About 5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene

5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene (PubChem CID 145464058) has the molecular formula C32H26F6O and a molecular weight of 540.55 g/mol. Its IUPAC name is 5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
PubChem CID145464058
Molecular FormulaC32H26F6O
Molecular Weight540.55 g/mol
Exact Mass540.19
IUPAC Name5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
SMILESCC1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)cc4)c(F)c3)cc2)CC1
InChIInChI=1S/C32H26F6O/c1-19-2-4-20(5-3-19)21-6-8-22(9-7-21)24-12-15-27(28(33)16-24)23-10-13-25(14-11-23)32(37,38)39-26-17-29(34)31(36)30(35)18-26/h6-20H,2-5H2,1H3
InChIKeyTUEBVGOSVGAPCT-UHFFFAOYSA-N
XLogP10.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane
CID 159808134
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene;2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-phenylbenzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)phenyl]benzene;yttrium
CID 158286430
1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 135223756
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 59328444
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
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethoxycyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59329733
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-octylcyclohexyl)phenyl]phenyl]benzene
CID 59328278
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383432
5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 59329231
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59328399

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene (CID 145464058) is 5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene is CC1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)cc4)c(F)c3)cc2)CC1.
What is the InChIKey of 5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
The InChIKey is TUEBVGOSVGAPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F6O/c1-19-2-4-20(5-3-19)21-6-8-22(9-7-21)24-12-15-27(28(33)16-24)23-10-13-25(14-11-23)32(37,38)39-26-17-29(34)31(36)30(35)18-26/h6-20H,2-5H2,1H3.
What are the key properties of 5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene has a molecular weight of 540.55 g/mol, XLogP of 10.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 145464058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).