2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene

C26H29ClF4O — CID 162547269

IUPAC2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene
SMILESCC1CCC(C2CCC(c3ccc(OC(F)(F)c4cc(F)c(Cl)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C26H29ClF4O/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-22(13-11-20)32-26(30,31)21-14-23(28)25(27)24(29)15-21/h10-19H,2-9H2,1H3
InChIKeySBTLOOGDWZYABR-UHFFFAOYSA-N
MW468.96 g/mol
LogP8.85
Rot. Bonds5

About 2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene

2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene (PubChem CID 162547269) has the molecular formula C26H29ClF4O and a molecular weight of 468.96 g/mol. Its IUPAC name is 2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene
PubChem CID162547269
Molecular FormulaC26H29ClF4O
Molecular Weight468.96 g/mol
Exact Mass468.18
IUPAC Name2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene
SMILESCC1CCC(C2CCC(c3ccc(OC(F)(F)c4cc(F)c(Cl)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C26H29ClF4O/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-22(13-11-20)32-26(30,31)21-14-23(28)25(27)24(29)15-21/h10-19H,2-9H2,1H3
InChIKeySBTLOOGDWZYABR-UHFFFAOYSA-N
XLogP8.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 58.85
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

1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+)
CID 18720922
1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+)
CID 18720934
1-[difluoro(phenoxy)methyl]-4-(4-methylcyclohexyl)benzene;yttrium(3+)
CID 18720938
4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile
CID 139812818
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene
CID 21049697
5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 145464058
4-[[4-(4-cyclohexylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 143982596
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157
2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 154531292
1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-2-(trifluoromethyl)benzene;1-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 91212587
1,2-difluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 22886833
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene?
The IUPAC name of 2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene (CID 162547269) is 2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene?
The canonical SMILES for 2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene is CC1CCC(C2CCC(c3ccc(OC(F)(F)c4cc(F)c(Cl)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of 2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene?
The InChIKey is SBTLOOGDWZYABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF4O/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-22(13-11-20)32-26(30,31)21-14-23(28)25(27)24(29)15-21/h10-19H,2-9H2,1H3.
What are the key properties of 2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene?
2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene has a molecular weight of 468.96 g/mol, XLogP of 8.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene is sourced from PubChem (CID 162547269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).